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ENAMINE-ZINC07000981

 MMsINC code: MMs01718026
Type: Neutral
Formula: C20H19NO5
SMILES:   o1c2c(nc1/C(=C/c1cc(OC)c(OCC)cc1)/CC(O)=O)cccc2
InChI:   InChI=1/C20H19NO5/c1-3-25-17-9-8-13(11-18(17)24-2)10-14(12-19(22)23)20-21-15-6-4-5-7-16(15)26-20/h4-11H,3,12H2,1-2H3,(H,22,23)/b14-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.374 g/mol  logS: -4.40931  SlogP: 4.2504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0236123  Sterimol/B1: 2.8755  Sterimol/B2: 3.30117  Sterimol/B3: 4.75084
  Sterimol/B4: 7.22516  Sterimol/L: 18.8483 
 
 Surface and Volume Properties
  Accessible surface: 626.997  Positive charged surface: 416.614  Negative charged surface: 210.383  Volume: 331.375
  Hydrophobic surface: 476.313  Hydrophilic surface: 150.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01718027
ENAMINE-ZINC07000981