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ENAMINE-ZINC07059012

 MMsINC code: MMs01721456
Type: Neutral
Formula: C20H25NO5
SMILES:   O(CC(O)CNCc1cc(C(OC)=O)c(OC)cc1)c1ccccc1C
InChI:   InChI=1/C20H25NO5/c1-14-6-4-5-7-18(14)26-13-16(22)12-21-11-15-8-9-19(24-2)17(10-15)20(23)25-3/h4-10,16,21-22H,11-13H2,1-3H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.422 g/mol  logS: -3.36014  SlogP: 2.58612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062477  Sterimol/B1: 2.07324  Sterimol/B2: 4.55024  Sterimol/B3: 6.27302
  Sterimol/B4: 6.66222  Sterimol/L: 20.2444 
 
 Surface and Volume Properties
  Accessible surface: 682.803  Positive charged surface: 504.717  Negative charged surface: 178.087  Volume: 357.75
  Hydrophobic surface: 585.634  Hydrophilic surface: 97.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01721457
ENAMINE-ZINC07059012