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PUBCHEM-ZINC04097497

 MMsINC code: MMs03090451
Type: Neutral
Formula: C7H14NO3+
SMILES:   OC1CC([N+](C1)(C)C)C(O)=O
InChI:   InChI=1/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/p+1/t5-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=71.1599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 160.193 g/mol  logS: 0.49804  SlogP: -0.7194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.387382  Sterimol/B1: 2.15863  Sterimol/B2: 2.48969  Sterimol/B3: 4.56084
  Sterimol/B4: 5.4216  Sterimol/L: 9.30522 
 
 Surface and Volume Properties
  Accessible surface: 330.234  Positive charged surface: 271.153  Negative charged surface: 59.0808  Volume: 151.25
  Hydrophobic surface: 170.342  Hydrophilic surface: 159.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03090452
PUBCHEM-ZINC04097497