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CHEMBRIDGE-ZINC00360209

MMsINC code: MMs00609793

Type: Ionized
Formula: C16H15ClNO4-
SMILES:   Clc1cc(cc(OC)c1OC)CNc1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C16H16ClNO4/c1-21-14-8-10(7-13(17)15(14)22-2)9-18-12-5-3-11(4-6-12)16(19)20/h3-8,18H,9H2,1-2H3,(H,19,20)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=81.1063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.752 g/mol  logS: -4.01414  SlogP: 2.5992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579849  Sterimol/B1: 2.32082  Sterimol/B2: 3.11991  Sterimol/B3: 3.98389
  Sterimol/B4: 8.17521  Sterimol/L: 17.7619 
 
 Surface and Volume Properties
  Accessible surface: 558.47  Positive charged surface: 326.233  Negative charged surface: 232.237  Volume: 290.875
  Hydrophobic surface: 438.397  Hydrophilic surface: 120.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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MMs00609792
CHEMBRIDGE-ZINC00360209