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PUBCHEM-ZINC06067378

 MMsINC code: MMs03520316
Type: Ionized
Formula: C9H17NO4
SMILES:   O1C(O)(C[N+](CC1CC(=O)[O-])(C)C)C
InChI:   InChI=1/C9H17NO4/c1-9(13)6-10(2,3)5-7(14-9)4-8(11)12/h7,13H,4-6H2,1-3H3/t7-,9-/m0/s1

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Potential Energy
Epot(MMFF94)=42.8976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.238 g/mol  logS: 0.03163  SlogP: -1.6899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.331781  Sterimol/B1: 2.47647  Sterimol/B2: 2.55335  Sterimol/B3: 4.18565
  Sterimol/B4: 6.88588  Sterimol/L: 10.647 
 
 Surface and Volume Properties
  Accessible surface: 392.828  Positive charged surface: 285.067  Negative charged surface: 107.761  Volume: 196.625
  Hydrophobic surface: 199.45  Hydrophilic surface: 193.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 1
  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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Parent related molecule:


MMs03520315
PUBCHEM-ZINC06067378