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CHEMBRIDGE-ZINC04892034

 MMsINC code: MMs00808972
Type: Neutral
Formula: C20H18O3
SMILES:   O(CC)c1cc(ccc1OCC#C)\C=C\C(=O)c1ccccc1
InChI:   InChI=1/C20H18O3/c1-3-14-23-19-13-11-16(15-20(19)22-4-2)10-12-18(21)17-8-6-5-7-9-17/h1,5-13,15H,4,14H2,2H3/b12-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.361 g/mol  logS: -5.31013  SlogP: 3.99341  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00579551  Sterimol/B1: 2.37624  Sterimol/B2: 2.37676  Sterimol/B3: 2.57247
  Sterimol/B4: 9.25966  Sterimol/L: 18.2651 
 
 Surface and Volume Properties
  Accessible surface: 616.905  Positive charged surface: 322.558  Negative charged surface: 294.347  Volume: 317.125
  Hydrophobic surface: 517.646  Hydrophilic surface: 99.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.