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PUBCHEM-ZINC06437028

 MMsINC code: MMs03727383
Type: Ionized
Formula: C12H24NO3+
SMILES:   O(C(=O)C(O)C1CCCCC1)CC[NH+](C)C
InChI:   InChI=1/C12H23NO3/c1-13(2)8-9-16-12(15)11(14)10-6-4-3-5-7-10/h10-11,14H,3-9H2,1-2H3/p+1/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=32.418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.328 g/mol  logS: -1.84404  SlogP: -0.3847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111304  Sterimol/B1: 2.14698  Sterimol/B2: 2.91996  Sterimol/B3: 4.81463
  Sterimol/B4: 6.13802  Sterimol/L: 12.8857 
 
 Surface and Volume Properties
  Accessible surface: 469.579  Positive charged surface: 398.073  Negative charged surface: 71.5067  Volume: 246.375
  Hydrophobic surface: 354.144  Hydrophilic surface: 115.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03727382
PUBCHEM-ZINC06437028