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NCID-ZINC05758950

 MMsINC code: MMs02495108
Type: Neutral
Formula: C18H34N4O8
SMILES:   O1C(CO)C(O)C(O)C(NC(=O)C(NC(=O)C(NC(=O)C(N)C)CC(C)C)C)C1O
InChI:   InChI=1/C18H34N4O8/c1-7(2)5-10(21-15(26)8(3)19)17(28)20-9(4)16(27)22-12-14(25)13(24)11(6-23)30-18(12)29/h7-14,18,23-25,29H,5-6,19H2,1-4H3,(H,20,28)(H,21,26)(H,22,27)/t8-,9-,10-,11+,12-,13-,14+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.49 g/mol  logS: -1.3755  SlogP: -3.7147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744427  Sterimol/B1: 3.13642  Sterimol/B2: 3.37212  Sterimol/B3: 5.14286
  Sterimol/B4: 7.56285  Sterimol/L: 19.4795 
 
 Surface and Volume Properties
  Accessible surface: 728.587  Positive charged surface: 541.37  Negative charged surface: 187.217  Volume: 401.25
  Hydrophobic surface: 350.009  Hydrophilic surface: 378.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02495109
NCID-ZINC05758950