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NCID-ZINC05438558

 MMsINC code: MMs02462502
Type: Ionized
Formula: C11H20NO3+
SMILES:   OC1CC[NH+]2C(CCCC2)C1C(OC)=O
InChI:   InChI=1/C11H19NO3/c1-15-11(14)10-8-4-2-3-6-12(8)7-5-9(10)13/h8-10,13H,2-7H2,1H3/p+1/t8-,9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=6.00036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.285 g/mol  logS: -0.53091  SlogP: -1.0224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105032  Sterimol/B1: 2.85492  Sterimol/B2: 3.15502  Sterimol/B3: 3.23935
  Sterimol/B4: 6.32558  Sterimol/L: 12.4039 
 
 Surface and Volume Properties
  Accessible surface: 416.46  Positive charged surface: 349.39  Negative charged surface: 67.0694  Volume: 215.875
  Hydrophobic surface: 338.63  Hydrophilic surface: 77.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs02462501
NCID-ZINC05438558