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NCID-ZINC05369129

 MMsINC code: MMs02455304
Type: Neutral
Formula: C10H16O
SMILES:   OC(C)(C)C1C2CC(C1)C=C2
InChI:   InChI=1/C10H16O/c1-10(2,11)9-6-7-3-4-8(9)5-7/h3-4,7-9,11H,5-6H2,1-2H3/t7-,8+,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.237 g/mol  logS: -1.46565  SlogP: 1.9695  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.350614  Sterimol/B1: 2.41812  Sterimol/B2: 2.9126  Sterimol/B3: 4.38046
  Sterimol/B4: 4.90899  Sterimol/L: 9.26517 
 
 Surface and Volume Properties
  Accessible surface: 338.312  Positive charged surface: 262.242  Negative charged surface: 76.0696  Volume: 168.375
  Hydrophobic surface: 257.989  Hydrophilic surface: 80.323
 
 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.