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PUBCHEM-ZINC05495185

 MMsINC code: MMs03286211
Type: Neutral
Formula: C10H18O2
SMILES:   O(CC(=O)CCC(=C(C)C)C)C
InChI:   InChI=1/C10H18O2/c1-8(2)9(3)5-6-10(11)7-12-4/h5-7H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.0862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.252 g/mol  logS: -1.9427  SlogP: 2.3384  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0711416  Sterimol/B1: 2.14894  Sterimol/B2: 3.81208  Sterimol/B3: 4.2441
  Sterimol/B4: 4.32866  Sterimol/L: 14.0345 
 
 Surface and Volume Properties
  Accessible surface: 419.485  Positive charged surface: 312.095  Negative charged surface: 107.391  Volume: 194.25
  Hydrophobic surface: 369.859  Hydrophilic surface: 49.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.