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NCID-ZINC05784388

 MMsINC code: MMs02497573
Type: Ionized
Formula: C12H24NO3+
SMILES:   OC1C2[NH+](CC(O)C2O)CCC1CCCC
InChI:   InChI=1/C12H23NO3/c1-2-3-4-8-5-6-13-7-9(14)12(16)10(13)11(8)15/h8-12,14-16H,2-7H2,1H3/p+1/t8-,9-,10-,11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=61.9105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.328 g/mol  logS: -1.30507  SlogP: -1.4537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127974  Sterimol/B1: 3.08215  Sterimol/B2: 3.28403  Sterimol/B3: 4.65432
  Sterimol/B4: 5.11128  Sterimol/L: 14.2954 
 
 Surface and Volume Properties
  Accessible surface: 459.784  Positive charged surface: 379.394  Negative charged surface: 80.3894  Volume: 239.25
  Hydrophobic surface: 299.641  Hydrophilic surface: 160.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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:


MMs02497572
NCID-ZINC05784388