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PUBCHEM-ZINC04098583

 MMsINC code: MMs03091095
Type: Ionized
Formula: C7H13NO3
SMILES:   OC1CC[N+](C)(C)C1C(=O)[O-]
InChI:   InChI=1/C7H13NO3/c1-8(2)4-3-5(9)6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/m0/s1

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Potential Energy
Epot(MMFF94)=34.9858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.185 g/mol  logS: 0.23759  SlogP: -2.0541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.497775  Sterimol/B1: 2.09975  Sterimol/B2: 3.81684  Sterimol/B3: 4.54377
  Sterimol/B4: 4.68905  Sterimol/L: 8.24405 
 
 Surface and Volume Properties
  Accessible surface: 320.751  Positive charged surface: 240.576  Negative charged surface: 80.1754  Volume: 153
  Hydrophobic surface: 181.941  Hydrophilic surface: 138.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs03091094
PUBCHEM-ZINC04098583