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ENAMINE-ZINC05559891

 MMsINC code: MMs01622966
Type: Ionized
Formula: C20H14ClN2O2-
SMILES:   Clc1ccc(cc1)\C=C\1/CCc2c/1n(nc2)-c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C20H15ClN2O2/c21-17-7-1-13(2-8-17)11-15-3-4-16-12-22-23(19(15)16)18-9-5-14(6-10-18)20(24)25/h1-2,5-12H,3-4H2,(H,24,25)/p-1/b15-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.797 g/mol  logS: -4.97851  SlogP: 3.37597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0994771  Sterimol/B1: 2.45102  Sterimol/B2: 4.75089  Sterimol/B3: 4.81809
  Sterimol/B4: 7.40944  Sterimol/L: 15.9465 
 
 Surface and Volume Properties
  Accessible surface: 585.717  Positive charged surface: 289.805  Negative charged surface: 295.912  Volume: 319.75
  Hydrophobic surface: 483.665  Hydrophilic surface: 102.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs01622965
ENAMINE-ZINC05559891