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PUBCHEM-ZINC02033491

 MMsINC code: MMs02860001
Type: Neutral
Formula: C9H15NO4
SMILES:   O1C(=O)C(NC(OCC)=O)CC1(C)C
InChI:   InChI=1/C9H15NO4/c1-4-13-8(12)10-6-5-9(2,3)14-7(6)11/h6H,4-5H2,1-3H3,(H,10,12)/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=18.8366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.222 g/mol  logS: -1.58034  SlogP: 0.8266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697061  Sterimol/B1: 2.87303  Sterimol/B2: 2.87627  Sterimol/B3: 4.07014
  Sterimol/B4: 4.2938  Sterimol/L: 14.2058 
 
 Surface and Volume Properties
  Accessible surface: 416.026  Positive charged surface: 278.804  Negative charged surface: 137.222  Volume: 192.125
  Hydrophobic surface: 246.189  Hydrophilic surface: 169.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.