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IBS-ZINC02222733

 MMsINC code: MMs01807545
Type: Neutral
Formula: C22H23NO6
SMILES:   O1C=C(Oc2ccc(cc2)C(OCCC)=O)C(=O)c2c1c(CN(C)C)c(O)cc2
InChI:   InChI=1/C22H23NO6/c1-4-11-27-22(26)14-5-7-15(8-6-14)29-19-13-28-21-16(20(19)25)9-10-18(24)17(21)12-23(2)3/h5-10,13,24H,4,11-12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.427 g/mol  logS: -4.72074  SlogP: 3.7825  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0403622  Sterimol/B1: 3.26893  Sterimol/B2: 4.43903  Sterimol/B3: 4.44806
  Sterimol/B4: 7.2346  Sterimol/L: 19.9292 
 
 Surface and Volume Properties
  Accessible surface: 690.988  Positive charged surface: 479.717  Negative charged surface: 211.271  Volume: 375.375
  Hydrophobic surface: 539.449  Hydrophilic surface: 151.539
 
 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


MMs01807546
IBS-ZINC02222733