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PUBCHEM-ZINC01531686

 MMsINC code: MMs02813444
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+/m1/s1

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Potential Energy
Epot(MMFF94)=34.9864 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: 0.497557  Sterimol/B1: 2.09878  Sterimol/B2: 3.81629  Sterimol/B3: 4.54392
  Sterimol/B4: 4.68988  Sterimol/L: 8.24507 
 
 Surface and Volume Properties
  Accessible surface: 320.387  Positive charged surface: 241.057  Negative charged surface: 79.3302  Volume: 152.75
  Hydrophobic surface: 182.276  Hydrophilic surface: 138.111
 
 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:


MMs02813443
PUBCHEM-ZINC01531686