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PUBCHEM-ZINC05820192

 MMsINC code: MMs03399220
Type: Neutral
Formula: C10H18O2
SMILES:   OC(=O)\C=C(/CCCCCC)\C
InChI:   InChI=1/C10H18O2/c1-3-4-5-6-7-9(2)8-10(11)12/h8H,3-7H2,1-2H3,(H,11,12)/b9-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.1488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.252 g/mol  logS: -3.31951  SlogP: 2.9877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071458  Sterimol/B1: 2.37164  Sterimol/B2: 3.30218  Sterimol/B3: 3.99773
  Sterimol/B4: 4.3947  Sterimol/L: 14.6834 
 
 Surface and Volume Properties
  Accessible surface: 426.562  Positive charged surface: 305.395  Negative charged surface: 121.167  Volume: 192.75
  Hydrophobic surface: 308.478  Hydrophilic surface: 118.084
 
 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


MMs03399221
PUBCHEM-ZINC05820192