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IFLAB-ZINC04339563

 MMsINC code: MMs02043820
Type: Neutral
Formula: C22H23NO5
SMILES:   O\1c2c(ccc(O)c2CN(CC)CC)C(=O)/C/1=C\c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C22H23NO5/c1-4-23(5-2)13-17-18(24)11-10-16-20(25)19(28-21(16)17)12-14-6-8-15(9-7-14)22(26)27-3/h6-12,24H,4-5,13H2,1-3H3/b19-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.733 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.428 g/mol  logS: -5.09414  SlogP: 3.9032  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0741717  Sterimol/B1: 2.20145  Sterimol/B2: 4.20551  Sterimol/B3: 5.75354
  Sterimol/B4: 8.57894  Sterimol/L: 17.2255 
 
 Surface and Volume Properties
  Accessible surface: 644.054  Positive charged surface: 422.116  Negative charged surface: 221.939  Volume: 369.125
  Hydrophobic surface: 474.575  Hydrophilic surface: 169.479
 
 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


MMs02043821
IFLAB-ZINC04339563