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COMGENEX-ZINC06740536

 MMsINC code: MMs01199375
Type: Neutral
Formula: C20H19NO4
SMILES:   O1c2c(OC1)cccc2C(CC(O)=O)c1c2c([nH]c1)c(ccc2)CC
InChI:   InChI=1/C20H19NO4/c1-2-12-5-3-6-13-16(10-21-19(12)13)15(9-18(22)23)14-7-4-8-17-20(14)25-11-24-17/h3-8,10,15,21H,2,9,11H2,1H3,(H,22,23)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.375 g/mol  logS: -3.86082  SlogP: 4.06557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259303  Sterimol/B1: 2.52781  Sterimol/B2: 3.96451  Sterimol/B3: 5.31616
  Sterimol/B4: 8.61655  Sterimol/L: 13.8373 
 
 Surface and Volume Properties
  Accessible surface: 576.614  Positive charged surface: 365.454  Negative charged surface: 207.905  Volume: 318.625
  Hydrophobic surface: 394.447  Hydrophilic surface: 182.167
 
 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


MMs01199376
COMGENEX-ZINC06740536