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RSCI-ZINC00054332

 MMsINC code: MMs03911189
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-/m1/s1

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Potential Energy
Epot(MMFF94)=27.2489 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: 0.126146  Sterimol/B1: 2.43228  Sterimol/B2: 3.18464  Sterimol/B3: 3.45731
  Sterimol/B4: 5.82231  Sterimol/L: 13.3342 
 
 Surface and Volume Properties
  Accessible surface: 405.525  Positive charged surface: 181.927  Negative charged surface: 223.598  Volume: 192.625
  Hydrophobic surface: 262.882  Hydrophilic surface: 142.643
 
 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.