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APOLLO-ZINC01635555

 MMsINC code: MMs00049650
Type: Neutral
Formula: C12H16O
SMILES:   OC(c1cc(ccc1C)C)C1CC1
InChI:   InChI=1/C12H16O/c1-8-3-4-9(2)11(7-8)12(13)10-5-6-10/h3-4,7,10,12-13H,5-6H2,1-2H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.259 g/mol  logS: -2.73245  SlogP: 2.84234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0974219  Sterimol/B1: 2.4722  Sterimol/B2: 2.98674  Sterimol/B3: 3.49537
  Sterimol/B4: 6.05383  Sterimol/L: 11.2526 
 
 Surface and Volume Properties
  Accessible surface: 395.132  Positive charged surface: 247.458  Negative charged surface: 147.674  Volume: 196.375
  Hydrophobic surface: 326.457  Hydrophilic surface: 68.675
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.