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ENAMINE-ZINC06559717

 MMsINC code: MMs01674061
Type: Neutral
Formula: C22H17NO4
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)/b14-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.381 g/mol  logS: -4.668  SlogP: 4.19097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142947  Sterimol/B1: 2.97392  Sterimol/B2: 2.97876  Sterimol/B3: 3.94584
  Sterimol/B4: 6.35012  Sterimol/L: 18.386 
 
 Surface and Volume Properties
  Accessible surface: 605.516  Positive charged surface: 371.913  Negative charged surface: 228.068  Volume: 329.125
  Hydrophobic surface: 479.585  Hydrophilic surface: 125.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01674062
ENAMINE-ZINC06559717