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PUBCHEM-ZINC05358401

 MMsINC code: MMs03247772
Type: Neutral
Formula: C11H20O2
SMILES:   OC(=O)CCCCC\C=C\C(C)C
InChI:   InChI=1/C11H20O2/c1-10(2)8-6-4-3-5-7-9-11(12)13/h6,8,10H,3-5,7,9H2,1-2H3,(H,12,13)/b8-6+

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Potential Energy
Epot(MMFF94)=3.18125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.279 g/mol  logS: -3.37985  SlogP: 3.2337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0391363  Sterimol/B1: 2.18964  Sterimol/B2: 2.56  Sterimol/B3: 3.46987
  Sterimol/B4: 5.13363  Sterimol/L: 16.47 
 
 Surface and Volume Properties
  Accessible surface: 469.14  Positive charged surface: 345.418  Negative charged surface: 123.722  Volume: 211.125
  Hydrophobic surface: 311.583  Hydrophilic surface: 157.557
 
 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


MMs03247773
PUBCHEM-ZINC05358401