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ENAMINE-ZINC06598081

 MMsINC code: MMs01682480
Type: Ionized
Formula: C23H16NO4-
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)/p-1/b13-8+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.384 g/mol  logS: -6.82704  SlogP: 3.7939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177522  Sterimol/B1: 2.55599  Sterimol/B2: 3.29566  Sterimol/B3: 3.29939
  Sterimol/B4: 5.67567  Sterimol/L: 23.6791 
 
 Surface and Volume Properties
  Accessible surface: 675.316  Positive charged surface: 348.988  Negative charged surface: 322.053  Volume: 354.125
  Hydrophobic surface: 524.905  Hydrophilic surface: 150.411
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01682479
ENAMINE-ZINC06598081