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PUBCHEM-ZINC02005918

 MMsINC code: MMs02846194
Type: Neutral
Formula: C10H18O
SMILES:   O=C(C(C)C)C=C(CC)CC
InChI:   InChI=1/C10H18O/c1-5-9(6-2)7-10(11)8(3)4/h7-8H,5-6H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.4697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.253 g/mol  logS: -2.52026  SlogP: 2.9579  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.118325  Sterimol/B1: 2.3251  Sterimol/B2: 3.17324  Sterimol/B3: 3.18084
  Sterimol/B4: 6.38239  Sterimol/L: 11.4941 
 
 Surface and Volume Properties
  Accessible surface: 393.189  Positive charged surface: 278.346  Negative charged surface: 114.842  Volume: 184.75
  Hydrophobic surface: 298.883  Hydrophilic surface: 94.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.