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PUBCHEM-ZINC06491421

 MMsINC code: MMs03765046
Type: Neutral
Formula: C13H21N3O5
SMILES:   OC(=O)C(NC(=O)C1N(CCC1)C(=O)C(NC(=O)C)C)C
InChI:   InChI=1/C13H21N3O5/c1-7(14-9(3)17)12(19)16-6-4-5-10(16)11(18)15-8(2)13(20)21/h7-8,10H,4-6H2,1-3H3,(H,14,17)(H,15,18)(H,20,21)/t7-,8-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.6152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.327 g/mol  logS: -1.21226  SlogP: -0.9087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0893838  Sterimol/B1: 2.5132  Sterimol/B2: 4.27296  Sterimol/B3: 4.70304
  Sterimol/B4: 6.19388  Sterimol/L: 15.1939 
 
 Surface and Volume Properties
  Accessible surface: 546.98  Positive charged surface: 361.639  Negative charged surface: 185.341  Volume: 278.125
  Hydrophobic surface: 320.951  Hydrophilic surface: 226.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03765047
PUBCHEM-ZINC06491421