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CHEMBLOCK-ZINC00117229

MMsINC code: MMs00500027

Type: Ionized
Formula: C17H15ClNO4-
SMILES:   Clc1ccc(cc1)C(NC(=O)c1ccc(OC)cc1)CC(=O)[O-]
InChI:   InChI=1/C17H16ClNO4/c1-23-14-8-4-12(5-9-14)17(22)19-15(10-16(20)21)11-2-6-13(18)7-3-11/h2-9,15H,10H2,1H3,(H,19,22)(H,20,21)/p-1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=41.3982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.763 g/mol  logS: -4.22179  SlogP: 2.0552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651104  Sterimol/B1: 3.4915  Sterimol/B2: 3.86812  Sterimol/B3: 5.18222
  Sterimol/B4: 6.56582  Sterimol/L: 16.7971 
 
 Surface and Volume Properties
  Accessible surface: 560.336  Positive charged surface: 294.887  Negative charged surface: 265.45  Volume: 301
  Hydrophobic surface: 445.715  Hydrophilic surface: 114.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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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MMs00500026
CHEMBLOCK-ZINC00117229