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CHEMBRIDGE-ZINC04991169

 MMsINC code: MMs00823184
Type: Ionized
Formula: C11H24NO2+
SMILES:   O(C(C)C)CC(O)C[NH+]1CCCCC1
InChI:   InChI=1/C11H23NO2/c1-10(2)14-9-11(13)8-12-6-4-3-5-7-12/h10-11,13H,3-9H2,1-2H3/p+1/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=23.5244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.318 g/mol  logS: -0.81271  SlogP: -0.1589  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891036  Sterimol/B1: 2.15923  Sterimol/B2: 2.795  Sterimol/B3: 4.11937
  Sterimol/B4: 4.67876  Sterimol/L: 14.4184 
 
 Surface and Volume Properties
  Accessible surface: 464.035  Positive charged surface: 389.895  Negative charged surface: 74.1398  Volume: 226.25
  Hydrophobic surface: 375.165  Hydrophilic surface: 88.87
 
 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:


MMs00823183
CHEMBRIDGE-ZINC04991169