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PUBCHEM-ZINC04097129

 MMsINC code: MMs03090285
Type: Neutral
Formula: C20H24N2O8
SMILES:   Oc1c(cccc1O)C(O)NC(CCCCNC(=O)c1cccc(O)c1O)C(O)=O
InChI:   InChI=1/C20H24N2O8/c23-14-8-3-5-11(16(14)25)18(27)21-10-2-1-7-13(20(29)30)22-19(28)12-6-4-9-15(24)17(12)26/h3-6,8-9,13,19,22-26,28H,1-2,7,10H2,(H,21,27)(H,29,30)/t13-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.418 g/mol  logS: -1.89739  SlogP: 1.2385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041428  Sterimol/B1: 2.28053  Sterimol/B2: 3.4261  Sterimol/B3: 5.2306
  Sterimol/B4: 9.46916  Sterimol/L: 18.5721 
 
 Surface and Volume Properties
  Accessible surface: 711.772  Positive charged surface: 459.62  Negative charged surface: 252.152  Volume: 374
  Hydrophobic surface: 369.107  Hydrophilic surface: 342.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 9  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03090286
PUBCHEM-ZINC04097129