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IBS-ZINC02090280

 MMsINC code: MMs01782040
Type: Neutral
Formula: C11H18O2
SMILES:   OC(=O)CCCCCCCC#CC
InChI:   InChI=1/C11H18O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h4-10H2,1H3,(H,12,13)

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Potential Energy
Epot(MMFF94)=-1.64213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.263 g/mol  logS: -3.17537  SlogP: 2.82501  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235896  Sterimol/B1: 2.3752  Sterimol/B2: 2.37544  Sterimol/B3: 2.66587
  Sterimol/B4: 4.13313  Sterimol/L: 17.7563 
 
 Surface and Volume Properties
  Accessible surface: 465.693  Positive charged surface: 322.849  Negative charged surface: 142.844  Volume: 205.875
  Hydrophobic surface: 324.463  Hydrophilic surface: 141.23
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01782041
IBS-ZINC02090280