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NANOSIN-ZINC03900060

 MMsINC code: MMs02203663
Type: Neutral
Formula: C15H21N3O6
SMILES:   O1C(CO)C(O)C(O)C1Nc1cc(NC(=O)C)ccc1NC(=O)C
InChI:   InChI=1/C15H21N3O6/c1-7(20)16-9-3-4-10(17-8(2)21)11(5-9)18-15-14(23)13(22)12(6-19)24-15/h3-5,12-15,18-19,22-23H,6H2,1-2H3,(H,16,20)(H,17,21)/t12-,13+,14-,15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.348 g/mol  logS: -1.16483  SlogP: -0.5457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112033  Sterimol/B1: 2.15258  Sterimol/B2: 4.24108  Sterimol/B3: 4.441
  Sterimol/B4: 11.6203  Sterimol/L: 13.6492 
 
 Surface and Volume Properties
  Accessible surface: 604  Positive charged surface: 410.493  Negative charged surface: 193.507  Volume: 304.125
  Hydrophobic surface: 352.042  Hydrophilic surface: 251.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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: no related molecules available.