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NCID-ZINC05664739

 MMsINC code: MMs02485351
Type: Neutral
Formula: C7H12O2
SMILES:   O1C2C1(CCCC2O)C
InChI:   InChI=1/C7H12O2/c1-7-4-2-3-5(8)6(7)9-7/h5-6,8H,2-4H2,1H3/t5-,6+,7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.9758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 128.171 g/mol  logS: -0.76084  SlogP: 0.6887  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.186875  Sterimol/B1: 2.71054  Sterimol/B2: 3.11203  Sterimol/B3: 3.56074
  Sterimol/B4: 4.61698  Sterimol/L: 9.02904 
 
 Surface and Volume Properties
  Accessible surface: 303.186  Positive charged surface: 215.461  Negative charged surface: 87.7253  Volume: 131.75
  Hydrophobic surface: 233.833  Hydrophilic surface: 69.353
 
 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.