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NCID-ZINC05723975

 MMsINC code: MMs02490759
Type: Neutral
Formula: C30H32N2O7
SMILES:   O1CC2C(C(c3c(cc4OCOc4c3)C2N(C)c2ccc(N(C)C)cc2)c2cc(OC)c(O)c(
OC)c2)C1=O
InChI:   InChI=1/C30H32N2O7/c1-31(2)17-6-8-18(9-7-17)32(3)28-20-13-23-22(38-15-39-23)12-19(20)26(27-21(28)14-37-30(27)34)16-10-24(35-4)29(33)25(11-16)36-5/h6-13,21,26-28,33H,14-15H2,1-5H3/t21-,26-,27+,28+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=430.213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 532.593 g/mol  logS: -4.91766  SlogP: 4.4118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.50796  Sterimol/B1: 2.57119  Sterimol/B2: 5.39067  Sterimol/B3: 7.57402
  Sterimol/B4: 9.39046  Sterimol/L: 14.4791 
 
 Surface and Volume Properties
  Accessible surface: 679.805  Positive charged surface: 558.381  Negative charged surface: 121.424  Volume: 475.875
  Hydrophobic surface: 548.169  Hydrophilic surface: 131.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: no related molecules available.