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CHEMBRIDGE-ZINC04825582

 MMsINC code: MMs00793922
Type: Ionized
Formula: C20H15ClNO4-
SMILES:   Clc1c2NC(C3C(c2c(cc1)C(=O)[O-])C=CC3)c1cc2OCOc2cc1
InChI:   InChI=1/C20H16ClNO4/c21-14-6-5-13(20(23)24)17-11-2-1-3-12(11)18(22-19(14)17)10-4-7-15-16(8-10)26-9-25-15/h1-2,4-8,11-12,18,22H,3,9H2,(H,23,24)/p-1/t11-,12-,18+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.4632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.796 g/mol  logS: -4.53982  SlogP: 3.3542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700078  Sterimol/B1: 2.84773  Sterimol/B2: 4.54918  Sterimol/B3: 5.27925
  Sterimol/B4: 6.40704  Sterimol/L: 16.0013 
 
 Surface and Volume Properties
  Accessible surface: 558.411  Positive charged surface: 288.93  Negative charged surface: 269.48  Volume: 321
  Hydrophobic surface: 394.909  Hydrophilic surface: 163.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00793921
CHEMBRIDGE-ZINC04825582