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NCID-ZINC05822321

 MMsINC code: MMs02502265
Type: Neutral
Formula: C12H11Cl2NO2
SMILES:   Clc1cc(Cl)ccc1N\C(\C)=C\1/CCOC/1=O
InChI:   InChI=1/C12H11Cl2NO2/c1-7(9-4-5-17-12(9)16)15-11-3-2-8(13)6-10(11)14/h2-3,6,15H,4-5H2,1H3/b9-7-

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Potential Energy
Epot(MMFF94)=63.8661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.131 g/mol  logS: -3.67717  SlogP: 3.6262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109871  Sterimol/B1: 2.20344  Sterimol/B2: 2.50812  Sterimol/B3: 4.6722
  Sterimol/B4: 6.22305  Sterimol/L: 13.9517 
 
 Surface and Volume Properties
  Accessible surface: 450.518  Positive charged surface: 212.185  Negative charged surface: 238.333  Volume: 230.25
  Hydrophobic surface: 386.327  Hydrophilic surface: 64.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs02502266
NCID-ZINC05822321