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PUBCHEM-ZINC01844679

 MMsINC code: MMs02823302
Type: Ionized
Formula: C12H24NO3+
SMILES:   O1CC[NH+](CC1)CCOC(=O)CC(C)(C)C
InChI:   InChI=1/C12H23NO3/c1-12(2,3)10-11(14)16-9-6-13-4-7-15-8-5-13/h4-10H2,1-3H3/p+1

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Potential Energy
Epot(MMFF94)=54.4912 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.328 g/mol  logS: -1.91848  SlogP: -0.1191  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.118692  Sterimol/B1: 2.37248  Sterimol/B2: 3.34591  Sterimol/B3: 5.02078
  Sterimol/B4: 5.08926  Sterimol/L: 13.5351 
 
 Surface and Volume Properties
  Accessible surface: 489.835  Positive charged surface: 407.562  Negative charged surface: 82.2735  Volume: 248.625
  Hydrophobic surface: 384.893  Hydrophilic surface: 104.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02823301
PUBCHEM-ZINC01844679