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NCID-ZINC05842094

 MMsINC code: MMs02505860
Type: Neutral
Formula: C27H32N2O8
SMILES:   O1CC2C(C(c3c(cc4OCOc4c3)C2NCCN2CCOCC2)c2cc(OC)c(O)c(OC)c2)C1
=O
InChI:   InChI=1/C27H32N2O8/c1-32-21-9-15(10-22(33-2)26(21)30)23-16-11-19-20(37-14-36-19)12-17(16)25(18-13-35-27(31)24(18)23)28-3-4-29-5-7-34-8-6-29/h9-12,18,23-25,28,30H,3-8,13-14H2,1-2H3/t18-,23+,24+,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 512.559 g/mol  logS: -3.22481  SlogP: 2.1312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184892  Sterimol/B1: 3.52612  Sterimol/B2: 4.12075  Sterimol/B3: 7.7348
  Sterimol/B4: 9.33613  Sterimol/L: 19.1695 
 
 Surface and Volume Properties
  Accessible surface: 785.562  Positive charged surface: 636.084  Negative charged surface: 149.477  Volume: 467.375
  Hydrophobic surface: 585.364  Hydrophilic surface: 200.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02505861
NCID-ZINC05842094