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NCID-ZINC05567663

 MMsINC code: MMs02476169
Type: Ionized
Formula: C20H33N2O7+
SMILES:   O1C(CO)C(O)C(O)C(O)C1Oc1ccc(cc1)C(=O)C(CN(C)C)C[NH+](C)C
InChI:   InChI=1/C20H32N2O7/c1-21(2)9-13(10-22(3)4)16(24)12-5-7-14(8-6-12)28-20-19(27)18(26)17(25)15(11-23)29-20/h5-8,13,15,17-20,23,25-27H,9-11H2,1-4H3/p+1/t15-,17+,18+,19+,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.491 g/mol  logS: -0.63009  SlogP: -2.6297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104736  Sterimol/B1: 2.54491  Sterimol/B2: 3.31868  Sterimol/B3: 6.87941
  Sterimol/B4: 7.6203  Sterimol/L: 17.9346 
 
 Surface and Volume Properties
  Accessible surface: 696.972  Positive charged surface: 556.394  Negative charged surface: 140.578  Volume: 398.625
  Hydrophobic surface: 493.993  Hydrophilic surface: 202.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 1
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs02476168
NCID-ZINC05567663