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PUBCHEM-ZINC02955582

 MMsINC code: MMs02966394
Type: Neutral
Formula: C31H24ClN3O5
SMILES:   Clc1ccccc1NC(=O)C/1=Cc2c(O\C\1=N\c1ccc(Oc3ccccc3)cc1)c(ncc2C
OC(=O)C)C
InChI:   InChI=1/C31H24ClN3O5/c1-19-29-25(21(17-33-19)18-38-20(2)36)16-26(30(37)35-28-11-7-6-10-27(28)32)31(40-29)34-22-12-14-24(15-13-22)39-23-8-4-3-5-9-23/h3-17H,18H2,1-2H3,(H,35,37)/b34-31-

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Potential Energy
Epot(MMFF94)=149.49 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 554.002 g/mol  logS: -8.65699  SlogP: 7.30992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322579  Sterimol/B1: 2.46111  Sterimol/B2: 2.57553  Sterimol/B3: 4.80639
  Sterimol/B4: 13.6775  Sterimol/L: 22.2584 
 
 Surface and Volume Properties
  Accessible surface: 853.856  Positive charged surface: 486.667  Negative charged surface: 367.188  Volume: 504.5
  Hydrophobic surface: 758.766  Hydrophilic surface: 95.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.