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ENAMINE-ZINC03885054

 MMsINC code: MMs01526955
Type: Neutral
Formula: C22H17NO5
SMILES:   O(CC(O)=O)c1ccccc1\C=C\1/CCc2c/1nc1c(cccc1)c2C(O)=O
InChI:   InChI=1/C22H17NO5/c24-19(25)12-28-18-8-4-1-5-13(18)11-14-9-10-16-20(22(26)27)15-6-2-3-7-17(15)23-21(14)16/h1-8,11H,9-10,12H2,(H,24,25)(H,26,27)/b14-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.38 g/mol  logS: -4.46462  SlogP: 3.88317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512827  Sterimol/B1: 2.097  Sterimol/B2: 2.51559  Sterimol/B3: 5.07629
  Sterimol/B4: 8.93035  Sterimol/L: 15.6512 
 
 Surface and Volume Properties
  Accessible surface: 624.343  Positive charged surface: 355.799  Negative charged surface: 263.397  Volume: 343.125
  Hydrophobic surface: 411.298  Hydrophilic surface: 213.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs01526956
ENAMINE-ZINC03885054