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CHEMBRIDGE-ZINC02855292

 MMsINC code: MMs00727482
Type: Neutral
Formula: C20H18N2O5
SMILES:   O(CC)c1cc(NC(=O)\C(=C/c2ccc(OCC(O)=O)cc2)\C#N)ccc1
InChI:   InChI=1/C20H18N2O5/c1-2-26-18-5-3-4-16(11-18)22-20(25)15(12-21)10-14-6-8-17(9-7-14)27-13-19(23)24/h3-11H,2,13H2,1H3,(H,22,25)(H,23,24)/b15-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.373 g/mol  logS: -4.67146  SlogP: 3.09438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00784558  Sterimol/B1: 2.37046  Sterimol/B2: 2.74051  Sterimol/B3: 3.18957
  Sterimol/B4: 7.19402  Sterimol/L: 22.5347 
 
 Surface and Volume Properties
  Accessible surface: 662.452  Positive charged surface: 384.854  Negative charged surface: 277.598  Volume: 341.5
  Hydrophobic surface: 426.475  Hydrophilic surface: 235.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00727483
CHEMBRIDGE-ZINC02855292