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IBS-ZINC02407183

 MMsINC code: MMs01853979
Type: Neutral
Formula: C21H21NO6
SMILES:   O1C=C(Oc2ccc(cc2)C(OCC)=O)C(=O)c2c1c(CN(C)C)c(O)cc2
InChI:   InChI=1/C21H21NO6/c1-4-26-21(25)13-5-7-14(8-6-13)28-18-12-27-20-15(19(18)24)9-10-17(23)16(20)11-22(2)3/h5-10,12,23H,4,11H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.4 g/mol  logS: -4.51897  SlogP: 3.3924  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0492328  Sterimol/B1: 2.73639  Sterimol/B2: 4.38667  Sterimol/B3: 4.96249
  Sterimol/B4: 7.16332  Sterimol/L: 18.848 
 
 Surface and Volume Properties
  Accessible surface: 658.615  Positive charged surface: 454.626  Negative charged surface: 203.988  Volume: 354.125
  Hydrophobic surface: 508.409  Hydrophilic surface: 150.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01853980
IBS-ZINC02407183