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AURORAFEINCHEMIE-ZINC02129243

 MMsINC code: MMs00451102
Type: Neutral
Formula: C10H18O
SMILES:   OC1(C2CCC(C1)C2(C)C)C
InChI:   InChI=1/C10H18O/c1-9(2)7-4-5-8(9)10(3,11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.9975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.253 g/mol  logS: -2.31652  SlogP: 2.1935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.397662  Sterimol/B1: 3.12252  Sterimol/B2: 3.27599  Sterimol/B3: 4.02881
  Sterimol/B4: 4.885  Sterimol/L: 8.92332 
 
 Surface and Volume Properties
  Accessible surface: 336.077  Positive charged surface: 246.65  Negative charged surface: 89.4267  Volume: 172.875
  Hydrophobic surface: 254.447  Hydrophilic surface: 81.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.