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ENAMINE-ZINC07000952

 MMsINC code: MMs01718014
Type: Neutral
Formula: C18H15NO4
SMILES:   o1c2c(nc1/C(=C/c1ccc(OC)cc1)/CC(O)=O)cccc2
InChI:   InChI=1/C18H15NO4/c1-22-14-8-6-12(7-9-14)10-13(11-17(20)21)18-19-15-4-2-3-5-16(15)23-18/h2-10H,11H2,1H3,(H,20,21)/b13-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.321 g/mol  logS: -4.03172  SlogP: 3.8517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023001  Sterimol/B1: 3.02761  Sterimol/B2: 3.22081  Sterimol/B3: 4.87549
  Sterimol/B4: 5.04675  Sterimol/L: 17.9301 
 
 Surface and Volume Properties
  Accessible surface: 558.639  Positive charged surface: 344.29  Negative charged surface: 214.349  Volume: 289.75
  Hydrophobic surface: 431.654  Hydrophilic surface: 126.985
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01718015
ENAMINE-ZINC07000952