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IFLAB-ZINC00151354

MMsINC code: MMs01976382

Type: Ionized
Formula: C17H12ClN2O3-
SMILES:   Clc1ccccc1Nc1c2cc(OC)ccc2ncc1C(=O)[O-]
InChI:   InChI=1/C17H13ClN2O3/c1-23-10-6-7-14-11(8-10)16(12(9-19-14)17(21)22)20-15-5-3-2-4-13(15)18/h2-9H,1H3,(H,19,20)(H,21,22)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=75.0204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.747 g/mol  logS: -4.60826  SlogP: 3.0039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102802  Sterimol/B1: 3.28256  Sterimol/B2: 3.65661  Sterimol/B3: 4.39636
  Sterimol/B4: 9.0068  Sterimol/L: 11.9467 
 
 Surface and Volume Properties
  Accessible surface: 530.038  Positive charged surface: 290.32  Negative charged surface: 237  Volume: 289.375
  Hydrophobic surface: 426.027  Hydrophilic surface: 104.011
 
 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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MMs01976381
IFLAB-ZINC00151354