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ENAMINE-ZINC03329778

 MMsINC code: MMs01375907
Type: Ionized
Formula: C17H9ClNO4-
SMILES:   Clc1cc(ccc1)C=1OC(=O)/C(/N=1)=C/c1ccc(cc1)C(=O)[O-]
InChI:   InChI=1/C17H10ClNO4/c18-13-3-1-2-12(9-13)15-19-14(17(22)23-15)8-10-4-6-11(7-5-10)16(20)21/h1-9H,(H,20,21)/p-1/b14-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.715 g/mol  logS: -6.02115  SlogP: 2.048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223209  Sterimol/B1: 2.3749  Sterimol/B2: 2.50826  Sterimol/B3: 3.38029
  Sterimol/B4: 5.76558  Sterimol/L: 18.1923 
 
 Surface and Volume Properties
  Accessible surface: 545.268  Positive charged surface: 225.131  Negative charged surface: 320.137  Volume: 280.625
  Hydrophobic surface: 383.721  Hydrophilic surface: 161.547
 
 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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Parent related molecule:


MMs01375906
ENAMINE-ZINC03329778