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NCID-ZINC01577449

 MMsINC code: MMs02235670
Type: Neutral
Formula: C11H20O
SMILES:   O=C1CC(C)C(CC1)C(C)(C)C
InChI:   InChI=1/C11H20O/c1-8-7-9(12)5-6-10(8)11(2,3)4/h8,10H,5-7H2,1-4H3/t8-,10+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.28 g/mol  logS: -3.32943  SlogP: 3.0378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.33147  Sterimol/B1: 2.15216  Sterimol/B2: 2.40483  Sterimol/B3: 4.4596
  Sterimol/B4: 5.25984  Sterimol/L: 10.4562 
 
 Surface and Volume Properties
  Accessible surface: 363.368  Positive charged surface: 240.198  Negative charged surface: 123.17  Volume: 189
  Hydrophobic surface: 257.043  Hydrophilic surface: 106.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.