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NCID-ZINC05373206

 MMsINC code: MMs02456675
Type: Ionized
Formula: C22H24NO8+
SMILES:   O1C(C)C(O)C([NH3+])CC1OCc1cc(O)c2c(c1O)C(=O)c1c(cccc1OC)C2=O
InChI:   InChI=1/C22H23NO8/c1-9-19(25)12(23)7-15(31-9)30-8-10-6-13(24)17-18(20(10)26)22(28)16-11(21(17)27)4-3-5-14(16)29-2/h3-6,9,12,15,19,24-26H,7-8,23H2,1-2H3/p+1/t9-,12+,15+,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.433 g/mol  logS: -3.4933  SlogP: 0.7711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204302  Sterimol/B1: 2.76777  Sterimol/B2: 3.20512  Sterimol/B3: 3.71129
  Sterimol/B4: 8.11414  Sterimol/L: 19.2815 
 
 Surface and Volume Properties
  Accessible surface: 670.058  Positive charged surface: 489.345  Negative charged surface: 180.713  Volume: 380.25
  Hydrophobic surface: 424.011  Hydrophilic surface: 246.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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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Parent related molecule:


MMs02456674
NCID-ZINC05373206