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NCID-ZINC05706438

 MMsINC code: MMs02487115
Type: Neutral
Formula: C8H14O2
SMILES:   O1C2C1CC(CC2O)(C)C
InChI:   InChI=1/C8H14O2/c1-8(2)3-5(9)7-6(4-8)10-7/h5-7,9H,3-4H2,1-2H3/t5-,6-,7+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.1704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.198 g/mol  logS: -1.46407  SlogP: 0.9347  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.377401  Sterimol/B1: 2.57174  Sterimol/B2: 3.15786  Sterimol/B3: 4.08093
  Sterimol/B4: 4.74334  Sterimol/L: 8.85518 
 
 Surface and Volume Properties
  Accessible surface: 319.994  Positive charged surface: 219.313  Negative charged surface: 100.681  Volume: 147.375
  Hydrophobic surface: 217.187  Hydrophilic surface: 102.807
 
 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.