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PUBCHEM-ZINC05763261

 MMsINC code: MMs03376572
Type: Neutral
Formula: C15H31N3O5
SMILES:   O1C(OC2C(NC)C(O)C(OC)CC2O)C(N)CCC1C(N)C
InChI:   InChI=1/C15H31N3O5/c1-7(16)10-5-4-8(17)15(22-10)23-14-9(19)6-11(21-3)13(20)12(14)18-2/h7-15,18-20H,4-6,16-17H2,1-3H3/t7-,8-,9+,10+,11-,12-,13-,14+,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.429 g/mol  logS: 0.12603  SlogP: -1.7203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189954  Sterimol/B1: 2.83754  Sterimol/B2: 3.79749  Sterimol/B3: 5.16134
  Sterimol/B4: 7.19381  Sterimol/L: 14.4588 
 
 Surface and Volume Properties
  Accessible surface: 544.31  Positive charged surface: 474.484  Negative charged surface: 69.8253  Volume: 323.625
  Hydrophobic surface: 355.645  Hydrophilic surface: 188.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 8  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


MMs03376573
PUBCHEM-ZINC05763261