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ENAMINE-ZINC07001023

 MMsINC code: MMs01718045
Type: Ionized
Formula: C21H20NO5-
SMILES:   o1c2c(nc1/C(=C/c1cc(OCCC)c(OC)cc1)/CC(=O)[O-])cccc2
InChI:   InChI=1/C21H21NO5/c1-3-10-26-19-12-14(8-9-18(19)25-2)11-15(13-20(23)24)21-22-16-6-4-5-7-17(16)27-21/h4-9,11-12H,3,10,13H2,1-2H3,(H,23,24)/p-1/b15-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.393 g/mol  logS: -4.87153  SlogP: 3.3058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692004  Sterimol/B1: 2.01514  Sterimol/B2: 3.96164  Sterimol/B3: 4.77557
  Sterimol/B4: 9.47652  Sterimol/L: 17.4579 
 
 Surface and Volume Properties
  Accessible surface: 662.99  Positive charged surface: 430.13  Negative charged surface: 232.861  Volume: 350.75
  Hydrophobic surface: 522.739  Hydrophilic surface: 140.251
 
 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:


MMs01718044
ENAMINE-ZINC07001023