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CHEMBRIDGE-ZINC02474309

 MMsINC code: MMs00710003
Type: Neutral
Formula: C11H19NO
SMILES:   OC(CC#CCN1CCCCC1)C
InChI:   InChI=1/C11H19NO/c1-11(13)7-3-6-10-12-8-4-2-5-9-12/h11,13H,2,4-5,7-10H2,1H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=14.6627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.279 g/mol  logS: -1.17741  SlogP: 1.24661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0820188  Sterimol/B1: 2.96846  Sterimol/B2: 3.29095  Sterimol/B3: 3.73793
  Sterimol/B4: 4.50241  Sterimol/L: 13.3975 
 
 Surface and Volume Properties
  Accessible surface: 435.267  Positive charged surface: 341.696  Negative charged surface: 93.5713  Volume: 204.125
  Hydrophobic surface: 337.015  Hydrophilic surface: 98.252
 
 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


MMs00710004
CHEMBRIDGE-ZINC02474309