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CHEMBLOCK-ZINC00069658

MMsINC code: MMs00493610

Type: Ionized
Formula: C15H7ClNO4-
SMILES:   Clc1ccc(N2C(=O)c3c(cccc3)C2=O)cc1C(=O)[O-]
InChI:   InChI=1/C15H8ClNO4/c16-12-6-5-8(7-11(12)15(20)21)17-13(18)9-3-1-2-4-10(9)14(17)19/h1-7H,(H,20,21)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=59.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.677 g/mol  logS: -4.72273  SlogP: 1.5041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00702094  Sterimol/B1: 2.77133  Sterimol/B2: 2.90348  Sterimol/B3: 3.86419
  Sterimol/B4: 4.76647  Sterimol/L: 15.0804 
 
 Surface and Volume Properties
  Accessible surface: 473.991  Positive charged surface: 178.45  Negative charged surface: 295.541  Volume: 246.25
  Hydrophobic surface: 317.995  Hydrophilic surface: 155.996
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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MMs00493609
CHEMBLOCK-ZINC00069658