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ENAMINE-ZINC07000981

 MMsINC code: MMs01718027
Type: Ionized
Formula: C20H18NO5-
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)/p-1/b14-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.366 g/mol  logS: -4.66976  SlogP: 2.9157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0564798  Sterimol/B1: 3.42027  Sterimol/B2: 4.24041  Sterimol/B3: 4.24535
  Sterimol/B4: 6.40668  Sterimol/L: 19.141 
 
 Surface and Volume Properties
  Accessible surface: 642.945  Positive charged surface: 409.519  Negative charged surface: 233.426  Volume: 333.75
  Hydrophobic surface: 500.256  Hydrophilic surface: 142.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01718026
ENAMINE-ZINC07000981