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PUBCHEM-ZINC04214587

 MMsINC code: MMs03101994
Type: Neutral
Formula: C17H30N2O7
SMILES:   O1C2C(OC3OC(CC(=O)C13O)CCCC)C(O)C(NC)C(O)C2NC
InChI:   InChI=1/C17H30N2O7/c1-4-5-6-8-7-9(20)17(23)16(24-8)25-15-13(22)10(18-2)12(21)11(19-3)14(15)26-17/h8,10-16,18-19,21-23H,4-7H2,1-3H3/t8-,10-,11+,12+,13+,14-,15-,16+,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.434 g/mol  logS: -1.10062  SlogP: -1.7553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15  Sterimol/B1: 2.57406  Sterimol/B2: 4.19534  Sterimol/B3: 4.50102
  Sterimol/B4: 8.88202  Sterimol/L: 14.6693 
 
 Surface and Volume Properties
  Accessible surface: 625.887  Positive charged surface: 490.206  Negative charged surface: 135.681  Volume: 346.875
  Hydrophobic surface: 412.096  Hydrophilic surface: 213.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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


MMs03101995
PUBCHEM-ZINC04214587