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ACROSORGANICS-ZINC05189240

 MMsINC code: MMs00018705
Type: Neutral
Formula: C9H16O
SMILES:   O=CC1CCCCCCC1
InChI:   InChI=1/C9H16O/c10-8-9-6-4-2-1-3-5-7-9/h8-9H,1-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.226 g/mol  logS: -2.50805  SlogP: 2.5458  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.339818  Sterimol/B1: 2.49673  Sterimol/B2: 3.81963  Sterimol/B3: 4.02
  Sterimol/B4: 4.19881  Sterimol/L: 8.98211 
 
 Surface and Volume Properties
  Accessible surface: 327.134  Positive charged surface: 235.873  Negative charged surface: 91.2619  Volume: 156.25
  Hydrophobic surface: 269.936  Hydrophilic surface: 57.198
 
 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.