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ACROSORGANICS-ZINC05239577

 MMsINC code: MMs00018748
Type: Neutral
Formula: C6H8O
SMILES:   o1ccc(C)c1C
InChI:   InChI=1/C6H8O/c1-5-3-4-7-6(5)2/h3-4H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.3456 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 96.129 g/mol  logS: -1.45739  SlogP: 1.89644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786715  Sterimol/B1: 2.09942  Sterimol/B2: 2.20206  Sterimol/B3: 2.51175
  Sterimol/B4: 5.25518  Sterimol/L: 8.0495 
 
 Surface and Volume Properties
  Accessible surface: 276.217  Positive charged surface: 150.2  Negative charged surface: 126.017  Volume: 108.25
  Hydrophobic surface: 263.463  Hydrophilic surface: 12.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.