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CHEMBRIDGE-ZINC01801899

 MMsINC code: MMs00698262
Type: Ionized
Formula: C11H22NO2+
SMILES:   O(C(=O)C1[NH2+]C(CCC1)C)CCCC
InChI:   InChI=1/C11H21NO2/c1-3-4-8-14-11(13)10-7-5-6-9(2)12-10/h9-10,12H,3-8H2,1-2H3/p+1/t9-,10-/m0/s1

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Potential Energy
Epot(MMFF94)=15.9244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.302 g/mol  logS: -1.86682  SlogP: 0.8341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398515  Sterimol/B1: 2.8179  Sterimol/B2: 3.14102  Sterimol/B3: 3.92924
  Sterimol/B4: 4.13333  Sterimol/L: 15.8069 
 
 Surface and Volume Properties
  Accessible surface: 466.137  Positive charged surface: 370.779  Negative charged surface: 95.3583  Volume: 221.125
  Hydrophobic surface: 369.19  Hydrophilic surface: 96.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00698261
CHEMBRIDGE-ZINC01801899