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SPECS-ZINC04667345

 MMsINC code: MMs03943057
Type: Neutral
Formula: C18H16O3
SMILES:   OC=1C(=O)C=CC=CC=1C(=O)\C=C\c1cc(ccc1C)C
InChI:   InChI=1/C18H16O3/c1-12-7-8-13(2)14(11-12)9-10-16(19)15-5-3-4-6-17(20)18(15)21/h3-11H,1-2H3,(H,20,21)/b10-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.323 g/mol  logS: -4.82477  SlogP: 3.39294  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00636899  Sterimol/B1: 1.969  Sterimol/B2: 2.51295  Sterimol/B3: 2.51979
  Sterimol/B4: 7.75672  Sterimol/L: 15.4007 
 
 Surface and Volume Properties
  Accessible surface: 522.017  Positive charged surface: 279.703  Negative charged surface: 242.314  Volume: 277
  Hydrophobic surface: 419.069  Hydrophilic surface: 102.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.