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CHEMBRIDGE-ZINC02994769

 MMsINC code: MMs00748112
Type: Neutral
Formula: C20H22O5
SMILES:   O(CCCOc1ccc(cc1)C(O)=O)c1ccc(cc1OC)CC=C
InChI:   InChI=1/C20H22O5/c1-3-5-15-6-11-18(19(14-15)23-2)25-13-4-12-24-17-9-7-16(8-10-17)20(21)22/h3,6-11,14H,1,4-5,12-13H2,2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.2931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.391 g/mol  logS: -4.97314  SlogP: 3.96977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0141604  Sterimol/B1: 2.55096  Sterimol/B2: 2.8394  Sterimol/B3: 3.31124
  Sterimol/B4: 8.66749  Sterimol/L: 20.4046 
 
 Surface and Volume Properties
  Accessible surface: 659.982  Positive charged surface: 439.938  Negative charged surface: 220.044  Volume: 339.125
  Hydrophobic surface: 496.506  Hydrophilic surface: 163.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00748113
CHEMBRIDGE-ZINC02994769