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PUBCHEM-ZINC06018611

 MMsINC code: MMs03494231
Type: Neutral
Formula: C19H25NO6
SMILES:   O(C)c1cc(ccc1OC)CCNCC(O)COc1cc(O)c(O)cc1
InChI:   InChI=1/C19H25NO6/c1-24-18-6-3-13(9-19(18)25-2)7-8-20-11-14(21)12-26-15-4-5-16(22)17(23)10-15/h3-6,9-10,14,20-23H,7-8,11-12H2,1-2H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.41 g/mol  logS: -2.20589  SlogP: 1.68697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499065  Sterimol/B1: 2.4381  Sterimol/B2: 2.94957  Sterimol/B3: 5.21541
  Sterimol/B4: 7.15963  Sterimol/L: 21.7118 
 
 Surface and Volume Properties
  Accessible surface: 690.721  Positive charged surface: 513.883  Negative charged surface: 176.838  Volume: 351.25
  Hydrophobic surface: 509.052  Hydrophilic surface: 181.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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


MMs03494232
PUBCHEM-ZINC06018611