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PUBCHEM-ZINC05651645

 MMsINC code: MMs03337842
Type: Neutral
Formula: C10H20O2
SMILES:   O1C(CC)(C)C(O)CC1(CC)C
InChI:   InChI=1/C10H20O2/c1-5-9(3)7-8(11)10(4,6-2)12-9/h8,11H,5-7H2,1-4H3/t8-,9-,10+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.268 g/mol  logS: -1.59363  SlogP: 2.105  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.301039  Sterimol/B1: 2.34796  Sterimol/B2: 3.29257  Sterimol/B3: 3.7473
  Sterimol/B4: 6.3613  Sterimol/L: 10.2011 
 
 Surface and Volume Properties
  Accessible surface: 380.816  Positive charged surface: 285.207  Negative charged surface: 95.6096  Volume: 193.625
  Hydrophobic surface: 273.712  Hydrophilic surface: 107.104
 
 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.