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OAKWOOD-ZINC00442698

 MMsINC code: MMs02542991
Type: Neutral
Formula: C17H12ClNO2
SMILES:   Clc1ccc(cc1)-c1nc2c(cccc2)c(C(O)=O)c1C
InChI:   InChI=1/C17H12ClNO2/c1-10-15(17(20)21)13-4-2-3-5-14(13)19-16(10)11-6-8-12(18)9-7-11/h2-9H,1H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.741 g/mol  logS: -5.23276  SlogP: 4.56182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443573  Sterimol/B1: 2.93374  Sterimol/B2: 3.16437  Sterimol/B3: 3.23163
  Sterimol/B4: 7.13567  Sterimol/L: 15.4152 
 
 Surface and Volume Properties
  Accessible surface: 501.873  Positive charged surface: 226.44  Negative charged surface: 268.401  Volume: 269.75
  Hydrophobic surface: 403.501  Hydrophilic surface: 98.372
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02542992
OAKWOOD-ZINC00442698