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CHEMSTAR-ZINC04179588

 MMsINC code: MMs01110387
Type: Neutral
Formula: C29H20ClNO7
SMILES:   Clc1ccccc1N1C(=O)C2C(C(OC23C(=O)c2c(cccc2)C3=O)c2ccc(cc2)C(O
CC)=O)C1=O
InChI:   InChI=1/C29H20ClNO7/c1-2-37-28(36)16-13-11-15(12-14-16)23-21-22(27(35)31(26(21)34)20-10-6-5-9-19(20)30)29(38-23)24(32)17-7-3-4-8-18(17)25(29)33/h3-14,21-23H,2H2,1H3/t21-,22-,23-/m0/s1

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Potential Energy
Epot(MMFF94)=140.679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 529.932 g/mol  logS: -7.5857  SlogP: 4.3073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138416  Sterimol/B1: 2.35926  Sterimol/B2: 3.63248  Sterimol/B3: 7.11152
  Sterimol/B4: 8.54883  Sterimol/L: 19.4233 
 
 Surface and Volume Properties
  Accessible surface: 757.202  Positive charged surface: 395.989  Negative charged surface: 361.212  Volume: 455.875
  Hydrophobic surface: 604.389  Hydrophilic surface: 152.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.