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NANOSIN-ZINC03900062

 MMsINC code: MMs02203664
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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Potential Energy
Epot(MMFF94)=126.584 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: 0.130983  Sterimol/B1: 2.18976  Sterimol/B2: 4.1107  Sterimol/B3: 4.91407
  Sterimol/B4: 10.2972  Sterimol/L: 14.8967 
 
 Surface and Volume Properties
  Accessible surface: 595.413  Positive charged surface: 403.87  Negative charged surface: 191.543  Volume: 303.25
  Hydrophobic surface: 350.224  Hydrophilic surface: 245.189
 
 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.