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ACROSORGANICS-ZINC01238583

 MMsINC code: MMs00008696
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.2387 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: 0.264058  Sterimol/B1: 2.90529  Sterimol/B2: 2.92625  Sterimol/B3: 3.62983
  Sterimol/B4: 4.03479  Sterimol/L: 9.54634 
 
 Surface and Volume Properties
  Accessible surface: 293.544  Positive charged surface: 167.28  Negative charged surface: 126.264  Volume: 117.5
  Hydrophobic surface: 209.439  Hydrophilic surface: 84.105
 
 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.