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ASINEX-ZINC04384483

 MMsINC code: MMs00329233
Type: Neutral
Formula: C10H8ClNO2
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)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.7095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.632 g/mol  logS: -2.69186  SlogP: 2.82792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118955  Sterimol/B1: 2.10516  Sterimol/B2: 2.18732  Sterimol/B3: 2.51191
  Sterimol/B4: 7.37779  Sterimol/L: 11.3148 
 
 Surface and Volume Properties
  Accessible surface: 381.859  Positive charged surface: 176.971  Negative charged surface: 199.487  Volume: 180
  Hydrophobic surface: 268.961  Hydrophilic surface: 112.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00329234
ASINEX-ZINC04384483