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PUBCHEM-ZINC06322363

 MMsINC code: MMs03674371
Type: Neutral
Formula: C14H8ClNO3
SMILES:   Clc1ccc(cc1)-c1onc2c1ccc(c2)C(O)=O
InChI:   InChI=1/C14H8ClNO3/c15-10-4-1-8(2-5-10)13-11-6-3-9(14(17)18)7-12(11)16-19-13/h1-7H,(H,17,18)

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Potential Energy
Epot(MMFF94)=78.6266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.675 g/mol  logS: -4.97678  SlogP: 3.8464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301744  Sterimol/B1: 2.21947  Sterimol/B2: 3.4074  Sterimol/B3: 3.43974
  Sterimol/B4: 4.90838  Sterimol/L: 15.5471 
 
 Surface and Volume Properties
  Accessible surface: 459.307  Positive charged surface: 190.052  Negative charged surface: 264.506  Volume: 231.375
  Hydrophobic surface: 325.724  Hydrophilic surface: 133.583
 
 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


MMs03674372
PUBCHEM-ZINC06322363