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PUBCHEM-ZINC06095281

 MMsINC code: MMs03541342
Type: Neutral
Formula: C14H11Cl2NO3
SMILES:   Clc1c(Nc2ccccc2CC(O)=O)c(Cl)ccc1O
InChI:   InChI=1/C14H11Cl2NO3/c15-9-5-6-11(18)13(16)14(9)17-10-4-2-1-3-8(10)7-12(19)20/h1-6,17-18H,7H2,(H,19,20)

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Potential Energy
Epot(MMFF94)=109.649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.152 g/mol  logS: -4.1427  SlogP: 4.06967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185924  Sterimol/B1: 3.07116  Sterimol/B2: 3.50998  Sterimol/B3: 4.44125
  Sterimol/B4: 6.77847  Sterimol/L: 12.7112 
 
 Surface and Volume Properties
  Accessible surface: 466.312  Positive charged surface: 240.104  Negative charged surface: 226.208  Volume: 257.75
  Hydrophobic surface: 328.185  Hydrophilic surface: 138.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03541343
PUBCHEM-ZINC06095281