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NCID-ZINC04972202

 MMsINC code: MMs02420899
Type: Neutral
Formula: C14H24N2O6
SMILES:   OC1C(CC(=O)CC1O)C(NC(=O)C(NC(=O)C)C)C(O)C
InChI:   InChI=1/C14H24N2O6/c1-6(15-8(3)18)14(22)16-12(7(2)17)10-4-9(19)5-11(20)13(10)21/h6-7,10-13,17,20-21H,4-5H2,1-3H3,(H,15,18)(H,16,22)/t6-,7+,10+,11+,12+,13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.7613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.354 g/mol  logS: -0.3102  SlogP: -1.9225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113328  Sterimol/B1: 2.57423  Sterimol/B2: 2.84823  Sterimol/B3: 4.36492
  Sterimol/B4: 7.79048  Sterimol/L: 15.7812 
 
 Surface and Volume Properties
  Accessible surface: 545.373  Positive charged surface: 356.315  Negative charged surface: 189.059  Volume: 293
  Hydrophobic surface: 276.598  Hydrophilic surface: 268.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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: no related molecules available.