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NCID-ZINC05052829

 MMsINC code: MMs02434184
Type: Neutral
Formula: C21H27N3O6
SMILES:   O1C(CO)C(O)C(O)C(O)C1n1cc(nc1)CCN(C(=O)\C=C\c1ccccc1)C
InChI:   InChI=1/C21H27N3O6/c1-23(17(26)8-7-14-5-3-2-4-6-14)10-9-15-11-24(13-22-15)21-20(29)19(28)18(27)16(12-25)30-21/h2-8,11,13,16,18-21,25,27-29H,9-10,12H2,1H3/b8-7+/t16-,18+,19+,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.462 g/mol  logS: -1.77341  SlogP: -0.33473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0528988  Sterimol/B1: 2.49339  Sterimol/B2: 2.62125  Sterimol/B3: 6.27823
  Sterimol/B4: 6.81231  Sterimol/L: 21.1298 
 
 Surface and Volume Properties
  Accessible surface: 701.14  Positive charged surface: 492.711  Negative charged surface: 208.429  Volume: 390.625
  Hydrophobic surface: 480.199  Hydrophilic surface: 220.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.