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ACDBLOCKS-ZINC02387370

 MMsINC code: MMs00000492
Type: Neutral
Formula: C9H9Cl2NO2
SMILES:   Clc1c(cccc1Cl)C(N)CC(O)=O
InChI:   InChI=1/C9H9Cl2NO2/c10-6-3-1-2-5(9(6)11)7(12)4-8(13)14/h1-3,7H,4,12H2,(H,13,14)/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=31.6156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.082 g/mol  logS: -2.39614  SlogP: 2.5634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106973  Sterimol/B1: 2.40523  Sterimol/B2: 2.50199  Sterimol/B3: 3.60377
  Sterimol/B4: 5.87311  Sterimol/L: 12.1318 
 
 Surface and Volume Properties
  Accessible surface: 397.205  Positive charged surface: 176.091  Negative charged surface: 221.114  Volume: 194
  Hydrophobic surface: 257.249  Hydrophilic surface: 139.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.