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IBS-ZINC05824650

 MMsINC code: MMs01957204
Type: Neutral
Formula: C10H16O
SMILES:   O=C\C=C(\CCCC(C)=C)/C
InChI:   InChI=1/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h7-8H,1,4-6H2,2-3H3/b10-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.1105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.237 g/mol  logS: -2.8188  SlogP: 2.878  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.110726  Sterimol/B1: 2.33196  Sterimol/B2: 3.61764  Sterimol/B3: 3.7282
  Sterimol/B4: 5.0302  Sterimol/L: 11.0278 
 
 Surface and Volume Properties
  Accessible surface: 393.872  Positive charged surface: 239.823  Negative charged surface: 154.049  Volume: 181.375
  Hydrophobic surface: 290.86  Hydrophilic surface: 103.012
 
 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.