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OAKWOOD-ZINC02522733

 MMsINC code: MMs02544258
Type: Neutral
Formula: C8H14O2
SMILES:   O(C(C)(C)C)C(=O)\C=C\C
InChI:   InChI=1/C8H14O2/c1-5-6-7(9)10-8(2,3)4/h5-6H,1-4H3/b6-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.7568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.198 g/mol  logS: -1.80697  SlogP: 1.9042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115019  Sterimol/B1: 3.13866  Sterimol/B2: 3.23288  Sterimol/B3: 3.62404
  Sterimol/B4: 3.62422  Sterimol/L: 11.9344 
 
 Surface and Volume Properties
  Accessible surface: 363.341  Positive charged surface: 234.335  Negative charged surface: 129.006  Volume: 159.875
  Hydrophobic surface: 267.749  Hydrophilic surface: 95.592
 
 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.