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ASINEX-ZINC04384483

 MMsINC code: MMs00329234
Type: Ionized
Formula: C10H7ClNO2-
SMILES:   Clc1c2[nH]c(C(=O)[O-])c(c2ccc1)C
InChI:   InChI=1/C10H8ClNO2/c1-5-6-3-2-4-7(11)9(6)12-8(5)10(13)14/h2-4,12H,1H3,(H,13,14)/p-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.4969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.624 g/mol  logS: -2.95231  SlogP: 1.49322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138754  Sterimol/B1: 2.37529  Sterimol/B2: 2.376  Sterimol/B3: 2.39321
  Sterimol/B4: 6.74856  Sterimol/L: 11.2409 
 
 Surface and Volume Properties
  Accessible surface: 378.85  Positive charged surface: 150.799  Negative charged surface: 222.093  Volume: 179.25
  Hydrophobic surface: 271.899  Hydrophilic surface: 106.951
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:


MMs00329233
ASINEX-ZINC04384483