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ACROSORGANICS-ZINC01238584

 MMsINC code: MMs00008697
Type: Neutral
Formula: C6H10O
SMILES:   OC(CC)(C#C)C
InChI:   InChI=1/C6H10O/c1-4-6(3,7)5-2/h1,7H,5H2,2-3H3/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.1122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 98.145 g/mol  logS: -1.16284  SlogP: 0.780608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.266381  Sterimol/B1: 2.8414  Sterimol/B2: 2.96297  Sterimol/B3: 3.67426
  Sterimol/B4: 4.02966  Sterimol/L: 9.54216 
 
 Surface and Volume Properties
  Accessible surface: 290.486  Positive charged surface: 167.487  Negative charged surface: 123  Volume: 116.625
  Hydrophobic surface: 207.497  Hydrophilic surface: 82.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.