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NCID-ZINC01866132

 MMsINC code: MMs02375240
Type: Neutral
Formula: C9H13NO4
SMILES:   O1C(=CC(NC(=O)C)CC1OC)C=O
InChI:   InChI=1/C9H13NO4/c1-6(12)10-7-3-8(5-11)14-9(4-7)13-2/h3,5,7,9H,4H2,1-2H3,(H,10,12)/t7-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=10.6748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.206 g/mol  logS: -0.76923  SlogP: -0.0333  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0629936  Sterimol/B1: 2.67563  Sterimol/B2: 3.14186  Sterimol/B3: 3.52984
  Sterimol/B4: 5.73028  Sterimol/L: 13.0278 
 
 Surface and Volume Properties
  Accessible surface: 412.03  Positive charged surface: 298.808  Negative charged surface: 113.222  Volume: 185.75
  Hydrophobic surface: 271.78  Hydrophilic surface: 140.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.