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PUBCHEM-ZINC06117138

 MMsINC code: MMs03546118
Type: Ionized
Formula: C21H22NO8+
SMILES:   O1C(CO)C(O)C(O)C([NH3+])C1OCc1ccc2c(c1O)C(=O)c1c(cccc1)C2=O
InChI:   InChI=1/C21H21NO8/c22-15-20(28)19(27)13(7-23)30-21(15)29-8-9-5-6-12-14(16(9)24)18(26)11-4-2-1-3-10(11)17(12)25/h1-6,13,15,19-21,23-24,27-28H,7-8,22H2/p+1/t13-,15-,19-,20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.406 g/mol  logS: -2.87081  SlogP: -0.9999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228305  Sterimol/B1: 3.13911  Sterimol/B2: 3.37725  Sterimol/B3: 4.53631
  Sterimol/B4: 5.52682  Sterimol/L: 19.5862 
 
 Surface and Volume Properties
  Accessible surface: 644.009  Positive charged surface: 418.67  Negative charged surface: 225.339  Volume: 363.375
  Hydrophobic surface: 371.391  Hydrophilic surface: 272.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 1
  Chiral centers: 5
 
 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:


MMs03546117
PUBCHEM-ZINC06117138