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ENAMINE-ZINC03372721

 MMsINC code: MMs01402732
Type: Ionized
Formula: C21H20NO4-
SMILES:   O1c2c(cccc2)/C(=N/C(C(C)C)C(=O)[O-])/C=C1c1ccc(OC)cc1
InChI:   InChI=1/C21H21NO4/c1-13(2)20(21(23)24)22-17-12-19(14-8-10-15(25-3)11-9-14)26-18-7-5-4-6-16(17)18/h4-13,20H,1-3H3,(H,23,24)/p-1/b22-17+/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.394 g/mol  logS: -5.68068  SlogP: 2.6923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061134  Sterimol/B1: 1.969  Sterimol/B2: 3.59362  Sterimol/B3: 4.54186
  Sterimol/B4: 11.0534  Sterimol/L: 16.2832 
 
 Surface and Volume Properties
  Accessible surface: 623.626  Positive charged surface: 379.384  Negative charged surface: 244.242  Volume: 344.375
  Hydrophobic surface: 508.037  Hydrophilic surface: 115.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs01402731
ENAMINE-ZINC03372721