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PUBCHEM-ZINC01467847

 MMsINC code: MMs02810219
Type: Ionized
Formula: C10H18NO+
SMILES:   OC(C#CC[NH+]1CCCCC1)C
InChI:   InChI=1/C10H17NO/c1-10(12)6-5-9-11-7-3-2-4-8-11/h10,12H,2-4,7-9H2,1H3/p+1/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=-1.30345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.26 g/mol  logS: -1.2711  SlogP: -0.560592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0892154  Sterimol/B1: 3.18899  Sterimol/B2: 3.49205  Sterimol/B3: 3.62206
  Sterimol/B4: 4.07297  Sterimol/L: 13.1373 
 
 Surface and Volume Properties
  Accessible surface: 415.717  Positive charged surface: 328.916  Negative charged surface: 86.8016  Volume: 191.875
  Hydrophobic surface: 295.958  Hydrophilic surface: 119.759
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02810218
PUBCHEM-ZINC01467847