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CHEMDIV-ZINC02061243

 MMsINC code: MMs00870170
Type: Neutral
Formula: C33H28ClNO4
SMILES:   Clc1cc2OCOc2cc1COc1cc(ccc1)C1Nc2c(C3=C1C(=O)CC(C3)(C)C)c1c(c
c2)cccc1
InChI:   InChI=1/C33H28ClNO4/c1-33(2)15-24-30-23-9-4-3-6-19(23)10-11-26(30)35-32(31(24)27(36)16-33)20-7-5-8-22(12-20)37-17-21-13-28-29(14-25(21)34)39-18-38-28/h3-14,32,35H,15-18H2,1-2H3/t32-/m0/s1

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Potential Energy
Epot(MMFF94)=187.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 538.043 g/mol  logS: -9.77188  SlogP: 8.4723  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0993292  Sterimol/B1: 2.17483  Sterimol/B2: 3.76653  Sterimol/B3: 5.96978
  Sterimol/B4: 9.5856  Sterimol/L: 20.0753 
 
 Surface and Volume Properties
  Accessible surface: 787.935  Positive charged surface: 456.154  Negative charged surface: 325.505  Volume: 497.625
  Hydrophobic surface: 641.11  Hydrophilic surface: 146.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.