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NCID-ZINC05104990

 MMsINC code: MMs02441277
Type: Neutral
Formula: C15H22N2O7
SMILES:   O1C(C)C(NC(=O)C(NC(=O)C)C)C2C(C(=O)CC(O)C2O)C1=O
InChI:   InChI=1/C15H22N2O7/c1-5(16-7(3)18)14(22)17-12-6(2)24-15(23)10-8(19)4-9(20)13(21)11(10)12/h5-6,9-13,20-21H,4H2,1-3H3,(H,16,18)(H,17,22)/t5-,6+,9-,10-,11-,12-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=70.1074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.348 g/mol  logS: -0.94431  SlogP: -2.1319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822526  Sterimol/B1: 1.969  Sterimol/B2: 2.56065  Sterimol/B3: 4.58587
  Sterimol/B4: 7.6686  Sterimol/L: 15.9516 
 
 Surface and Volume Properties
  Accessible surface: 546.871  Positive charged surface: 344.052  Negative charged surface: 202.819  Volume: 303.125
  Hydrophobic surface: 267.157  Hydrophilic surface: 279.714
 
 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.