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ACROSORGANICS-ZINC01845660

 MMsINC code: MMs00012009
Type: Neutral
Formula: C6H12O
SMILES:   OCCCCC=C
InChI:   InChI=1/C6H12O/c1-2-3-4-5-6-7/h2,7H,1,3-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.36191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 100.161 g/mol  logS: -1.11004  SlogP: 1.335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830576  Sterimol/B1: 2.31376  Sterimol/B2: 2.82418  Sterimol/B3: 2.9099
  Sterimol/B4: 3.43788  Sterimol/L: 11.6201 
 
 Surface and Volume Properties
  Accessible surface: 313.181  Positive charged surface: 227.321  Negative charged surface: 85.8604  Volume: 122.25
  Hydrophobic surface: 208.659  Hydrophilic surface: 104.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.