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COMGENEX-ZINC06837495

 MMsINC code: MMs01215782
Type: Neutral
Formula: C21H23NO4
SMILES:   O(C)c1c(cccc1OC)C(CC(O)=O)c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C21H23NO4/c1-4-13-7-5-8-14-17(12-22-20(13)14)16(11-19(23)24)15-9-6-10-18(25-2)21(15)26-3/h5-10,12,16,22H,4,11H2,1-3H3,(H,23,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.418 g/mol  logS: -4.00648  SlogP: 4.35407  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20659  Sterimol/B1: 4.03014  Sterimol/B2: 5.00074  Sterimol/B3: 5.93119
  Sterimol/B4: 6.06592  Sterimol/L: 15.8098 
 
 Surface and Volume Properties
  Accessible surface: 603.904  Positive charged surface: 421.309  Negative charged surface: 177.889  Volume: 347.25
  Hydrophobic surface: 468.065  Hydrophilic surface: 135.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01215783
COMGENEX-ZINC06837495