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ENAMINE-ZINC06559717

 MMsINC code: MMs01674062
Type: Ionized
Formula: C22H16NO4-
SMILES:   O1CCOc2c1cc(cc2)\C=C/1\CCc2c\1nc1c(cccc1)c2C(=O)[O-]
InChI:   InChI=1/C22H17NO4/c24-22(25)20-15-3-1-2-4-17(15)23-21-14(6-7-16(20)21)11-13-5-8-18-19(12-13)27-10-9-26-18/h1-5,8,11-12H,6-7,9-10H2,(H,24,25)/p-1/b14-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.373 g/mol  logS: -4.92845  SlogP: 2.85627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495332  Sterimol/B1: 3.32031  Sterimol/B2: 3.60944  Sterimol/B3: 4.42226
  Sterimol/B4: 6.31643  Sterimol/L: 18.4171 
 
 Surface and Volume Properties
  Accessible surface: 594.005  Positive charged surface: 354.521  Negative charged surface: 234.586  Volume: 332
  Hydrophobic surface: 477.555  Hydrophilic surface: 116.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs01674061
ENAMINE-ZINC06559717