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IBS-ZINC04530144

 MMsINC code: MMs01886702
Type: Neutral
Formula: C10H16O
SMILES:   O=C\C=C(\CCC=C(C)C)/C
InChI:   InChI=1/C10H16O/c1-9(2)5-4-6-10(3)7-8-11/h5,7-8H,4,6H2,1-3H3/b10-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.3004 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.237 g/mol  logS: -2.63398  SlogP: 2.878  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.11826  Sterimol/B1: 2.44647  Sterimol/B2: 4.00659  Sterimol/B3: 4.03324
  Sterimol/B4: 4.71535  Sterimol/L: 11.5768 
 
 Surface and Volume Properties
  Accessible surface: 387.693  Positive charged surface: 242.335  Negative charged surface: 145.358  Volume: 180.25
  Hydrophobic surface: 311.056  Hydrophilic surface: 76.637
 
 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.