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ASINEX-ZINC04553158

 MMsINC code: MMs00351857
Type: Ionized
Formula: C12H9ClNO3-
SMILES:   Clc1ccc(cc1C(=O)[O-])-c1c(noc1C)C
InChI:   InChI=1/C12H10ClNO3/c1-6-11(7(2)17-14-6)8-3-4-10(13)9(5-8)12(15)16/h3-5H,1-2H3,(H,15,16)/p-1

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Potential Energy
Epot(MMFF94)=34.2862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.661 g/mol  logS: -4.04853  SlogP: 1.97534  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163228  Sterimol/B1: 2.13432  Sterimol/B2: 2.81327  Sterimol/B3: 4.07127
  Sterimol/B4: 6.82976  Sterimol/L: 11.9398 
 
 Surface and Volume Properties
  Accessible surface: 435.121  Positive charged surface: 174.884  Negative charged surface: 260.237  Volume: 218.125
  Hydrophobic surface: 325.851  Hydrophilic surface: 109.27
 
 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:


MMs00351856
ASINEX-ZINC04553158