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NCID-ZINC01721619

 MMsINC code: MMs02346312
Type: Neutral
Formula: C8H12O2
SMILES:   O=C1C2CC(CC2CO)C1
InChI:   InChI=1/C8H12O2/c9-4-6-1-5-2-7(6)8(10)3-5/h5-7,9H,1-4H2/t5-,6+,7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.7756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.182 g/mol  logS: -0.21163  SlogP: 0.5939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.305961  Sterimol/B1: 2.11659  Sterimol/B2: 2.82402  Sterimol/B3: 3.83052
  Sterimol/B4: 4.93584  Sterimol/L: 9.85343 
 
 Surface and Volume Properties
  Accessible surface: 318.891  Positive charged surface: 225.118  Negative charged surface: 93.7734  Volume: 141.375
  Hydrophobic surface: 222.921  Hydrophilic surface: 95.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.