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NCID-ZINC01667837

 MMsINC code: MMs02303946
Type: Ionized
Formula: C11H22NO3+
SMILES:   O(C(=O)CCOCC[NH+]1CC1)CC(C)C
InChI:   InChI=1/C11H21NO3/c1-10(2)9-15-11(13)3-7-14-8-6-12-4-5-12/h10H,3-9H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=32.9172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.301 g/mol  logS: -0.77636  SlogP: -0.5092  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0454686  Sterimol/B1: 2.19885  Sterimol/B2: 2.47461  Sterimol/B3: 4.37431
  Sterimol/B4: 5.00118  Sterimol/L: 16.2108 
 
 Surface and Volume Properties
  Accessible surface: 503.231  Positive charged surface: 434.602  Negative charged surface: 68.6287  Volume: 236.125
  Hydrophobic surface: 403.524  Hydrophilic surface: 99.707
 
 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:


MMs02303945
NCID-ZINC01667837