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PUBCHEM-ZINC02006122

MMsINC code: MMs02846292

Type: Neutral
Formula: C11H11Cl2NO2
SMILES:   Clc1cc(ccc1Cl)\C=C\C(=O)NCCO
InChI:   InChI=1/C11H11Cl2NO2/c12-9-3-1-8(7-10(9)13)2-4-11(16)14-5-6-15/h1-4,7,15H,5-6H2,(H,14,16)/b4-2+

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Potential Energy
Epot(MMFF94)=36.2928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.12 g/mol  logS: -3.30287  SlogP: 2.1151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129013  Sterimol/B1: 2.55667  Sterimol/B2: 2.65675  Sterimol/B3: 2.65842
  Sterimol/B4: 6.52541  Sterimol/L: 15.8881 
 
 Surface and Volume Properties
  Accessible surface: 473.405  Positive charged surface: 230.925  Negative charged surface: 242.479  Volume: 224.75
  Hydrophobic surface: 374.194  Hydrophilic surface: 99.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.