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PUBCHEM-ZINC06092008

 MMsINC code: MMs03538096
Type: Neutral
Formula: C10H11ClN2O3
SMILES:   Clc1cc(N)c(cc1)C(=O)CC(N)C(O)=O
InChI:   InChI=1/C10H11ClN2O3/c11-5-1-2-6(7(12)3-5)9(14)4-8(13)10(15)16/h1-3,8H,4,12-13H2,(H,15,16)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=62.0787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.662 g/mol  logS: -1.71408  SlogP: 0.9069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049872  Sterimol/B1: 2.54383  Sterimol/B2: 2.90095  Sterimol/B3: 3.14138
  Sterimol/B4: 6.03357  Sterimol/L: 13.6693 
 
 Surface and Volume Properties
  Accessible surface: 432.123  Positive charged surface: 237.071  Negative charged surface: 195.052  Volume: 207.375
  Hydrophobic surface: 218.977  Hydrophilic surface: 213.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.