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SIAL-ZINC04823887

 MMsINC code: MMs03926039
Type: Neutral
Formula: C17H20O
SMILES:   OC(CC(CC)c1ccccc1)c1ccccc1
InChI:   InChI=1/C17H20O/c1-2-14(15-9-5-3-6-10-15)13-17(18)16-11-7-4-8-12-16/h3-12,14,17-18H,2,13H2,1H3/t14-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.346 g/mol  logS: -4.21748  SlogP: 4.3994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140203  Sterimol/B1: 2.15708  Sterimol/B2: 2.88969  Sterimol/B3: 4.31807
  Sterimol/B4: 7.43234  Sterimol/L: 12.8977 
 
 Surface and Volume Properties
  Accessible surface: 492.824  Positive charged surface: 296.59  Negative charged surface: 196.234  Volume: 263.75
  Hydrophobic surface: 439.298  Hydrophilic surface: 53.526
 
 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.