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NCID-ZINC05663829

 MMsINC code: MMs02484656
Type: Ionized
Formula: C28H36N2O8+2
SMILES:   O1CC[NH+](CC1)CC(O)COc1c2c(ccc1)C(=O)c1c(C2=O)c(OCC(O)C[NH+]
2CCOCC2)ccc1
InChI:   InChI=1/C28H34N2O8/c31-19(15-29-7-11-35-12-8-29)17-37-23-5-1-3-21-25(23)28(34)26-22(27(21)33)4-2-6-24(26)38-18-20(32)16-30-9-13-36-14-10-30/h1-6,19-20,31-32H,7-18H2/p+2/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 528.602 g/mol  logS: -3.91064  SlogP: -2.2284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431144  Sterimol/B1: 3.28808  Sterimol/B2: 3.50181  Sterimol/B3: 3.69855
  Sterimol/B4: 12.6079  Sterimol/L: 15.953 
 
 Surface and Volume Properties
  Accessible surface: 855.733  Positive charged surface: 677.464  Negative charged surface: 178.269  Volume: 499.625
  Hydrophobic surface: 683.442  Hydrophilic surface: 172.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 2
  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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Parent related molecule:


MMs02484655
NCID-ZINC05663829