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NCID-ZINC01697664

 MMsINC code: MMs02328174
Type: Neutral
Formula: C8H10O2
SMILES:   OC(C#CC#CC(O)C)C
InChI:   InChI=1/C8H10O2/c1-7(9)5-3-4-6-8(2)10/h7-10H,1-2H3/t7-,8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.06207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.166 g/mol  logS: -1.69636  SlogP: -0.245184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058321  Sterimol/B1: 2.37584  Sterimol/B2: 2.60028  Sterimol/B3: 3.62377
  Sterimol/B4: 3.84734  Sterimol/L: 12.8721 
 
 Surface and Volume Properties
  Accessible surface: 380.726  Positive charged surface: 215.825  Negative charged surface: 112.533  Volume: 151.375
  Hydrophobic surface: 206.585  Hydrophilic surface: 174.141
 
 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.