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CHEMBLOCK-ZINC00268607

 MMsINC code: MMs00503686
Type: Neutral
Formula: C11H19NO
SMILES:   OC(CC)C#CCN1CCCCC1
InChI:   InChI=1/C11H19NO/c1-2-11(13)7-6-10-12-8-4-3-5-9-12/h11,13H,2-5,8-10H2,1H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=5.5446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.279 g/mol  logS: -1.49726  SlogP: 1.24661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800212  Sterimol/B1: 2.72027  Sterimol/B2: 2.93298  Sterimol/B3: 3.74757
  Sterimol/B4: 4.9629  Sterimol/L: 13.4225 
 
 Surface and Volume Properties
  Accessible surface: 437.988  Positive charged surface: 342.492  Negative charged surface: 95.4956  Volume: 205.625
  Hydrophobic surface: 337.551  Hydrophilic surface: 100.437
 
 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


MMs00503687
CHEMBLOCK-ZINC00268607