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COMGENEX-ZINC06724369

 MMsINC code: MMs01195001
Type: Neutral
Formula: C21H23NO4
SMILES:   O(C)c1cc(cc(OC)c1)C(CC(O)=O)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C21H23NO4/c1-4-22-13-19(17-7-5-6-8-20(17)22)18(12-21(23)24)14-9-15(25-2)11-16(10-14)26-3/h5-11,13,18H,4,12H2,1-3H3,(H,23,24)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.4767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.418 g/mol  logS: -3.55201  SlogP: 4.5514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249777  Sterimol/B1: 2.43092  Sterimol/B2: 4.86865  Sterimol/B3: 5.2289
  Sterimol/B4: 8.69727  Sterimol/L: 14.3955 
 
 Surface and Volume Properties
  Accessible surface: 617.853  Positive charged surface: 434.956  Negative charged surface: 179.171  Volume: 349.625
  Hydrophobic surface: 483.307  Hydrophilic surface: 134.546
 
 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


MMs01195002
COMGENEX-ZINC06724369