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PUBCHEM-ZINC01467847

 MMsINC code: MMs02810218
Type: Neutral
Formula: C10H17NO
SMILES:   OC(C#CCN1CCCCC1)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/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=5.41161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.252 g/mol  logS: -1.29549  SlogP: 0.856508  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723994  Sterimol/B1: 2.83761  Sterimol/B2: 3.07801  Sterimol/B3: 3.2539
  Sterimol/B4: 5.25083  Sterimol/L: 12.3861 
 
 Surface and Volume Properties
  Accessible surface: 408.812  Positive charged surface: 311.548  Negative charged surface: 97.2642  Volume: 188.125
  Hydrophobic surface: 300.247  Hydrophilic surface: 108.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02810219
PUBCHEM-ZINC01467847