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ENAMINE-ZINC06649456

 MMsINC code: MMs01690687
Type: Neutral
Formula: C20H20O4
SMILES:   O(C(C(O)=O)C)c1ccc(cc1)C(=O)\C=C\c1ccc(cc1)CC
InChI:   InChI=1/C20H20O4/c1-3-15-4-6-16(7-5-15)8-13-19(21)17-9-11-18(12-10-17)24-14(2)20(22)23/h4-14H,3H2,1-2H3,(H,22,23)/b13-8+/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.376 g/mol  logS: -5.32608  SlogP: 3.99697  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0166365  Sterimol/B1: 2.16049  Sterimol/B2: 2.89964  Sterimol/B3: 4.15766
  Sterimol/B4: 6.1248  Sterimol/L: 20.6358 
 
 Surface and Volume Properties
  Accessible surface: 617.848  Positive charged surface: 342.009  Negative charged surface: 275.839  Volume: 322.75
  Hydrophobic surface: 439.736  Hydrophilic surface: 178.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01690688
ENAMINE-ZINC06649456