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CHEMBRIDGE-ZINC03074601

 MMsINC code: MMs00752128
Type: Neutral
Formula: C9H9ClN2O3
SMILES:   Clc1ccc(nc1)NC(=O)CCC(O)=O
InChI:   InChI=1/C9H9ClN2O3/c10-6-1-2-7(11-5-6)12-8(13)3-4-9(14)15/h1-2,5H,3-4H2,(H,14,15)(H,11,12,13)

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Potential Energy
Epot(MMFF94)=17.5986 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.635 g/mol  logS: -1.13406  SlogP: 1.5383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115432  Sterimol/B1: 2.28789  Sterimol/B2: 2.46103  Sterimol/B3: 3.07151
  Sterimol/B4: 4.74596  Sterimol/L: 15.5435 
 
 Surface and Volume Properties
  Accessible surface: 424.718  Positive charged surface: 241.379  Negative charged surface: 183.339  Volume: 192.25
  Hydrophobic surface: 266.336  Hydrophilic surface: 158.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00752129
CHEMBRIDGE-ZINC03074601