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ENAMINE-ZINC03464061

MMsINC code: MMs01458634

Type: Neutral
Formula: C18H16O3
SMILES:   o1c(C)c(cc1C)C(OCc1c2c(ccc1)cccc2)=O
InChI:   InChI=1/C18H16O3/c1-12-10-17(13(2)21-12)18(19)20-11-15-8-5-7-14-6-3-4-9-16(14)15/h3-10H,11H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=59.7348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.323 g/mol  logS: -5.63782  SlogP: 4.67304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00778124  Sterimol/B1: 2.50484  Sterimol/B2: 2.51149  Sterimol/B3: 2.85496
  Sterimol/B4: 6.85308  Sterimol/L: 16.3826 
 
 Surface and Volume Properties
  Accessible surface: 538.436  Positive charged surface: 288.68  Negative charged surface: 238.907  Volume: 279.625
  Hydrophobic surface: 494.446  Hydrophilic surface: 43.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.