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ENAMINE-ZINC05937856

 MMsINC code: MMs01646873
Type: Neutral
Formula: C22H17NO4
SMILES:   OC(=O)c1c2c(nc3c1cccc3)/C(/CCC2)=C\c1ccc(cc1)C(O)=O
InChI:   InChI=1/C22H17NO4/c24-21(25)14-10-8-13(9-11-14)12-15-4-3-6-17-19(22(26)27)16-5-1-2-7-18(16)23-20(15)17/h1-2,5,7-12H,3-4,6H2,(H,24,25)(H,26,27)/b15-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.381 g/mol  logS: -4.90302  SlogP: 4.50807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344272  Sterimol/B1: 2.74022  Sterimol/B2: 3.55115  Sterimol/B3: 3.63606
  Sterimol/B4: 6.86918  Sterimol/L: 17.8186 
 
 Surface and Volume Properties
  Accessible surface: 592.685  Positive charged surface: 334.969  Negative charged surface: 252.309  Volume: 331.125
  Hydrophobic surface: 396.309  Hydrophilic surface: 196.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs01646874
ENAMINE-ZINC05937856