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NCID-ZINC01692365

 MMsINC code: MMs02324115
Type: Neutral
Formula: C8H12O2
SMILES:   OC1CC(=C)C(O)CC1=C
InChI:   InChI=1/C8H12O2/c1-5-3-8(10)6(2)4-7(5)9/h7-10H,1-4H2/t7-,8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.7979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.182 g/mol  logS: -0.10978  SlogP: 0.6144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216018  Sterimol/B1: 3.09087  Sterimol/B2: 3.15347  Sterimol/B3: 3.42575
  Sterimol/B4: 4.59614  Sterimol/L: 9.451 
 
 Surface and Volume Properties
  Accessible surface: 324.8  Positive charged surface: 209.639  Negative charged surface: 115.161  Volume: 145.625
  Hydrophobic surface: 170.003  Hydrophilic surface: 154.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.