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RSCI-ZINC00054333

 MMsINC code: MMs03911190
Type: Neutral
Formula: C9H9Cl2NO2
SMILES:   Clc1cc(ccc1Cl)C(N)CC(O)=O
InChI:   InChI=1/C9H9Cl2NO2/c10-6-2-1-5(3-7(6)11)8(12)4-9(13)14/h1-3,8H,4,12H2,(H,13,14)/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=24.6185 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: 0.107507  Sterimol/B1: 2.40867  Sterimol/B2: 3.05876  Sterimol/B3: 3.49815
  Sterimol/B4: 5.89532  Sterimol/L: 13.3257 
 
 Surface and Volume Properties
  Accessible surface: 401.814  Positive charged surface: 173.553  Negative charged surface: 228.261  Volume: 191.875
  Hydrophobic surface: 265.723  Hydrophilic surface: 136.091
 
 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.