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PUBCHEM-ZINC03132892

MMsINC code: MMs02999288

Type: Neutral
Formula: C17H20O
SMILES:   OC(C(CC)(C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C17H20O/c1-3-17(2,15-12-8-5-9-13-15)16(18)14-10-6-4-7-11-14/h4-13,16,18H,3H2,1-2H3/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=99.5864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.346 g/mol  logS: -3.90403  SlogP: 4.1834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169602  Sterimol/B1: 2.44662  Sterimol/B2: 3.69805  Sterimol/B3: 4.07298
  Sterimol/B4: 6.1245  Sterimol/L: 14.236 
 
 Surface and Volume Properties
  Accessible surface: 455.281  Positive charged surface: 263.12  Negative charged surface: 192.161  Volume: 258.25
  Hydrophobic surface: 397.149  Hydrophilic surface: 58.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.