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PUBCHEM-ZINC05442523

 MMsINC code: MMs03270181
Type: Neutral
Formula: C13H21N3O6
SMILES:   O1C2N(CC1C(NC(=O)C(N)C(C)C)C(O)C(O)=O)C(=O)C2
InChI:   InChI=1/C13H21N3O6/c1-5(2)9(14)12(19)15-10(11(18)13(20)21)6-4-16-7(17)3-8(16)22-6/h5-6,8-11,18H,3-4,14H2,1-2H3,(H,15,19)(H,20,21)/t6-,8-,9-,10+,11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.326 g/mol  logS: -0.24807  SlogP: -2.1428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179016  Sterimol/B1: 3.22904  Sterimol/B2: 3.74589  Sterimol/B3: 4.22306
  Sterimol/B4: 8.0451  Sterimol/L: 11.8092 
 
 Surface and Volume Properties
  Accessible surface: 488.889  Positive charged surface: 287.135  Negative charged surface: 150.774  Volume: 279
  Hydrophobic surface: 225.992  Hydrophilic surface: 262.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.