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NCID-ZINC05104944

 MMsINC code: MMs02441232
Type: Neutral
Formula: C16H24N2O7
SMILES:   O1C(C)C(NC(=O)C(NC(=O)CC)C)C2C(C(=O)CC(O)C2O)C1=O
InChI:   InChI=1/C16H24N2O7/c1-4-10(21)17-6(2)15(23)18-13-7(3)25-16(24)11-8(19)5-9(20)14(22)12(11)13/h6-7,9,11-14,20,22H,4-5H2,1-3H3,(H,17,21)(H,18,23)/t6-,7-,9-,11+,12+,13-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=73.8222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.375 g/mol  logS: -1.14608  SlogP: -1.7418  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093628  Sterimol/B1: 3.79467  Sterimol/B2: 4.20004  Sterimol/B3: 4.48377
  Sterimol/B4: 5.69935  Sterimol/L: 16.7192 
 
 Surface and Volume Properties
  Accessible surface: 580.848  Positive charged surface: 377.631  Negative charged surface: 203.216  Volume: 318
  Hydrophobic surface: 292.006  Hydrophilic surface: 288.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.