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NCID-ZINC05081125

 MMsINC code: MMs02437550
Type: Neutral
Formula: C12H20O
SMILES:   O=C1CC(C2C(CCC2)C1(C)C)C
InChI:   InChI=1/C12H20O/c1-8-7-11(13)12(2,3)10-6-4-5-9(8)10/h8-10H,4-7H2,1-3H3/t8-,9-,10+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.291 g/mol  logS: -3.11571  SlogP: 3.0378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.407666  Sterimol/B1: 2.51702  Sterimol/B2: 2.80551  Sterimol/B3: 4.59522
  Sterimol/B4: 6.10707  Sterimol/L: 9.31545 
 
 Surface and Volume Properties
  Accessible surface: 369.529  Positive charged surface: 258.358  Negative charged surface: 111.171  Volume: 200.625
  Hydrophobic surface: 289.409  Hydrophilic surface: 80.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.