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NANOSIN-ZINC04423564

 MMsINC code: MMs02206803
Type: Neutral
Formula: C18H11Cl2NO2
SMILES:   Clc1ccc(Cl)cc1C=1OC(=O)/C(/N=1)=C/C=C/c1ccccc1
InChI:   InChI=1/C18H11Cl2NO2/c19-13-9-10-15(20)14(11-13)17-21-16(18(22)23-17)8-4-7-12-5-2-1-3-6-12/h1-11H/b7-4+,16-8-

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Potential Energy
Epot(MMFF94)=82.7863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.197 g/mol  logS: -7.34486  SlogP: 4.8941  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.00556e-07  Sterimol/B1: 2.09717  Sterimol/B2: 2.10371  Sterimol/B3: 2.94678
  Sterimol/B4: 7.94621  Sterimol/L: 18.299 
 
 Surface and Volume Properties
  Accessible surface: 575.182  Positive charged surface: 230.171  Negative charged surface: 345.011  Volume: 302.75
  Hydrophobic surface: 495.43  Hydrophilic surface: 79.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.