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CHEMBRIDGE-ZINC04810729

 MMsINC code: MMs00789280
Type: Neutral
Formula: C21H19N3O4
SMILES:   O(CC(O)=O)c1c(cccc1OC)\C=C(\C#N)/c1[nH]c2cc(C)c(cc2n1)C
InChI:   InChI=1/C21H19N3O4/c1-12-7-16-17(8-13(12)2)24-21(23-16)15(10-22)9-14-5-4-6-18(27-3)20(14)28-11-19(25)26/h4-9H,11H2,1-3H3,(H,23,24)(H,25,26)/b15-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.4 g/mol  logS: -5.31508  SlogP: 3.71592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373251  Sterimol/B1: 3.04142  Sterimol/B2: 4.10972  Sterimol/B3: 4.50662
  Sterimol/B4: 7.22305  Sterimol/L: 18.6814 
 
 Surface and Volume Properties
  Accessible surface: 657.243  Positive charged surface: 407.964  Negative charged surface: 249.279  Volume: 354.25
  Hydrophobic surface: 455.696  Hydrophilic surface: 201.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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


MMs00789281
CHEMBRIDGE-ZINC04810729