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ENAMINE-ZINC05603943

 MMsINC code: MMs01627035
Type: Neutral
Formula: C23H27NO5
SMILES:   o1c2c(cc(OCC(O)CN3CCC(CC3)C(OCC)=O)cc2)c2c1cccc2
InChI:   InChI=1/C23H27NO5/c1-2-27-23(26)16-9-11-24(12-10-16)14-17(25)15-28-18-7-8-22-20(13-18)19-5-3-4-6-21(19)29-22/h3-8,13,16-17,25H,2,9-12,14-15H2,1H3/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.471 g/mol  logS: -5.46686  SlogP: 3.6008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162624  Sterimol/B1: 3.16406  Sterimol/B2: 3.84672  Sterimol/B3: 4.50034
  Sterimol/B4: 4.96899  Sterimol/L: 24.9114 
 
 Surface and Volume Properties
  Accessible surface: 721.67  Positive charged surface: 491.424  Negative charged surface: 218.323  Volume: 386.125
  Hydrophobic surface: 605.124  Hydrophilic surface: 116.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs01627036
ENAMINE-ZINC05603943