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SPECS-ZINC04100283

 MMsINC code: MMs03936776
Type: Neutral
Formula: C8H10O2
SMILES:   OC1(C=C(C)C(=O)C=C1)C
InChI:   InChI=1/C8H10O2/c1-6-5-8(2,10)4-3-7(6)9/h3-5,10H,1-2H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.7125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.166 g/mol  logS: -1.22399  SlogP: 0.8226  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.179622  Sterimol/B1: 2.73733  Sterimol/B2: 3.0898  Sterimol/B3: 3.44458
  Sterimol/B4: 5.17441  Sterimol/L: 9.22772 
 
 Surface and Volume Properties
  Accessible surface: 324.004  Positive charged surface: 192.779  Negative charged surface: 131.225  Volume: 141.375
  Hydrophobic surface: 203.785  Hydrophilic surface: 120.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.