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IBS-ZINC05354291

 MMsINC code: MMs01944357
Type: Neutral
Formula: C16H12ClNO3
SMILES:   Clc1ccc(cc1)-c1c(onc1C)-c1ccc(O)cc1O
InChI:   InChI=1/C16H12ClNO3/c1-9-15(10-2-4-11(17)5-3-10)16(21-18-9)13-7-6-12(19)8-14(13)20/h2-8,19-20H,1H3

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Potential Energy
Epot(MMFF94)=97.7268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.729 g/mol  logS: -5.17657  SlogP: 4.38162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0881824  Sterimol/B1: 2.74167  Sterimol/B2: 3.41603  Sterimol/B3: 3.42863
  Sterimol/B4: 9.01368  Sterimol/L: 11.8574 
 
 Surface and Volume Properties
  Accessible surface: 505.241  Positive charged surface: 254.833  Negative charged surface: 250.408  Volume: 266.375
  Hydrophobic surface: 385.219  Hydrophilic surface: 120.022
 
 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: no related molecules available.