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NCID-ZINC05843715

 MMsINC code: MMs02506222
Type: Neutral
Formula: C14H27NO9
SMILES:   O1C(CCC2NC(CO)C(O)C(O)C2O)C(O)C(O)C(O)C1OC
InChI:   InChI=1/C14H27NO9/c1-23-14-13(22)12(21)10(19)7(24-14)3-2-5-8(17)11(20)9(18)6(4-16)15-5/h5-22H,2-4H2,1H3/t5-,6+,7+,8+,9-,10-,11+,12-,13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.279 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.368 g/mol  logS: 1.19307  SlogP: -4.364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801256  Sterimol/B1: 2.27054  Sterimol/B2: 2.52789  Sterimol/B3: 4.87688
  Sterimol/B4: 8.28667  Sterimol/L: 14.4241 
 
 Surface and Volume Properties
  Accessible surface: 577.625  Positive charged surface: 480.368  Negative charged surface: 97.2577  Volume: 310.25
  Hydrophobic surface: 290.636  Hydrophilic surface: 286.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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


MMs02506223
NCID-ZINC05843715