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PUBCHEM-ZINC05761578

 MMsINC code: MMs03374874
Type: Neutral
Formula: C19H20O2
SMILES:   OC(=O)c1ccc(cc1)\C=C(\C)/c1ccc(cc1)C(C)C
InChI:   InChI=1/C19H20O2/c1-13(2)16-8-10-17(11-9-16)14(3)12-15-4-6-18(7-5-15)19(20)21/h4-13H,1-3H3,(H,20,21)/b14-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.367 g/mol  logS: -6.06322  SlogP: 5.0687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.037634  Sterimol/B1: 2.30208  Sterimol/B2: 3.63776  Sterimol/B3: 4.14493
  Sterimol/B4: 4.58839  Sterimol/L: 18.4482 
 
 Surface and Volume Properties
  Accessible surface: 559.279  Positive charged surface: 339.277  Negative charged surface: 220.001  Volume: 294.625
  Hydrophobic surface: 422.39  Hydrophilic surface: 136.889
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03374875
PUBCHEM-ZINC05761578