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AURORAFEINCHEMIE-ZINC04072000

MMsINC code: MMs00465701

Type: Neutral
Formula: C17H18O
SMILES:   OC(C(CC=C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C17H18O/c1-2-9-16(14-10-5-3-6-11-14)17(18)15-12-7-4-8-13-15/h2-8,10-13,16-18H,1,9H2/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=71.1908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.33 g/mol  logS: -3.86488  SlogP: 4.1754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167069  Sterimol/B1: 2.097  Sterimol/B2: 2.81018  Sterimol/B3: 4.79474
  Sterimol/B4: 7.02615  Sterimol/L: 14.1396 
 
 Surface and Volume Properties
  Accessible surface: 479.789  Positive charged surface: 274.124  Negative charged surface: 205.666  Volume: 260.25
  Hydrophobic surface: 406.903  Hydrophilic surface: 72.886
 
 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.