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NCID-ZINC05567702

 MMsINC code: MMs02476186
Type: Neutral
Formula: C34H36N2O10
SMILES:   O1c2cc(C(NCCNC(c3cc4OCOc4cc3O)c3cc(OC)c(OC)cc3)c3cc(OC)c(OC)
cc3)c(O)cc2OC1
InChI:   InChI=1/C34H36N2O10/c1-39-25-7-5-19(11-27(25)41-3)33(21-13-29-31(15-23(21)37)45-17-43-29)35-9-10-36-34(20-6-8-26(40-2)28(12-20)42-4)22-14-30-32(16-24(22)38)46-18-44-30/h5-8,11-16,33-38H,9-10,17-18H2,1-4H3/t33-,34+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=195.25 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 632.666 g/mol  logS: -5.58384  SlogP: 4.8388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141097  Sterimol/B1: 2.32654  Sterimol/B2: 5.96811  Sterimol/B3: 7.59003
  Sterimol/B4: 10.8398  Sterimol/L: 20.3566 
 
 Surface and Volume Properties
  Accessible surface: 989.752  Positive charged surface: 770.743  Negative charged surface: 219.009  Volume: 581.375
  Hydrophobic surface: 765.772  Hydrophilic surface: 223.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 12  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02476187
NCID-ZINC05567702