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NCID-ZINC01631061

 MMsINC code: MMs02276133
Type: Neutral
Formula: C12H19NO5
SMILES:   O=C1NC(C(OCC)=O)(C(OCC)=O)C(C1)CC
InChI:   InChI=1/C12H19NO5/c1-4-8-7-9(14)13-12(8,10(15)17-5-2)11(16)18-6-3/h8H,4-7H2,1-3H3,(H,13,14)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=50.2537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.286 g/mol  logS: -2.18339  SlogP: 0.3975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169304  Sterimol/B1: 2.17355  Sterimol/B2: 2.60965  Sterimol/B3: 5.73893
  Sterimol/B4: 8.16093  Sterimol/L: 12.8014 
 
 Surface and Volume Properties
  Accessible surface: 501.102  Positive charged surface: 338.912  Negative charged surface: 162.19  Volume: 245.125
  Hydrophobic surface: 313.921  Hydrophilic surface: 187.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.