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CHEMDIV-ZINC01913240

 MMsINC code: MMs00869375
Type: Neutral
Formula: C31H33NO5
SMILES:   O1C=C(Oc2ccc(cc2)CC)C(=O)c2c1cc(OCC(=O)Nc1c(cccc1C(C)C)C(C)C
)cc2
InChI:   InChI=1/C31H33NO5/c1-6-21-10-12-22(13-11-21)37-28-17-36-27-16-23(14-15-26(27)31(28)34)35-18-29(33)32-30-24(19(2)3)8-7-9-25(30)20(4)5/h7-17,19-20H,6,18H2,1-5H3,(H,32,33)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.23 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.607 g/mol  logS: -9.7183  SlogP: 7.00877  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0421061  Sterimol/B1: 2.91722  Sterimol/B2: 5.41111  Sterimol/B3: 6.11872
  Sterimol/B4: 6.13594  Sterimol/L: 24.7603 
 
 Surface and Volume Properties
  Accessible surface: 856.531  Positive charged surface: 523.05  Negative charged surface: 333.481  Volume: 496.75
  Hydrophobic surface: 681.321  Hydrophilic surface: 175.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.