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NCID-ZINC04533815

 MMsINC code: MMs02390173
Type: Neutral
Formula: C7H14N2O4
SMILES:   OC(C(NC(=O)C(N)C)C(O)=O)C
InChI:   InChI=1/C7H14N2O4/c1-3(8)6(11)9-5(4(2)10)7(12)13/h3-5,10H,8H2,1-2H3,(H,9,11)(H,12,13)/t3-,4+,5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.199 g/mol  logS: 0.09781  SlogP: -1.7162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120167  Sterimol/B1: 2.33629  Sterimol/B2: 3.00484  Sterimol/B3: 3.4228
  Sterimol/B4: 6.38644  Sterimol/L: 10.8254 
 
 Surface and Volume Properties
  Accessible surface: 378.922  Positive charged surface: 252.092  Negative charged surface: 126.829  Volume: 172
  Hydrophobic surface: 134.185  Hydrophilic surface: 244.737
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.