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ENAMINE-ZINC06598081

 MMsINC code: MMs01682479
Type: Neutral
Formula: C23H17NO4
SMILES:   o1c2c(nc1\C=C\c1ccc(OCC(O)=O)cc1)cc(cc2)-c1ccccc1
InChI:   InChI=1/C23H17NO4/c25-23(26)15-27-19-10-6-16(7-11-19)8-13-22-24-20-14-18(9-12-21(20)28-22)17-4-2-1-3-5-17/h1-14H,15H2,(H,25,26)/b13-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.392 g/mol  logS: -6.56659  SlogP: 5.1286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00092319  Sterimol/B1: 2.37302  Sterimol/B2: 2.37707  Sterimol/B3: 3.41217
  Sterimol/B4: 6.03588  Sterimol/L: 23.6805 
 
 Surface and Volume Properties
  Accessible surface: 675.034  Positive charged surface: 338.31  Negative charged surface: 325.653  Volume: 354.25
  Hydrophobic surface: 514.594  Hydrophilic surface: 160.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01682480
ENAMINE-ZINC06598081