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AURORAFEINCHEMIE-ZINC05428862

 MMsINC code: MMs00475330
Type: Neutral
Formula: C11H22N2O3
SMILES:   OC(=O)C(NC(=O)NCC(C)C)CC(C)C
InChI:   InChI=1/C11H22N2O3/c1-7(2)5-9(10(14)15)13-11(16)12-6-8(3)4/h7-9H,5-6H2,1-4H3,(H,14,15)(H2,12,13,16)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.22416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.308 g/mol  logS: -1.89034  SlogP: 1.4409  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0981396  Sterimol/B1: 2.05794  Sterimol/B2: 2.9874  Sterimol/B3: 4.84797
  Sterimol/B4: 6.81574  Sterimol/L: 14.2195 
 
 Surface and Volume Properties
  Accessible surface: 495.032  Positive charged surface: 345.118  Negative charged surface: 149.913  Volume: 240.75
  Hydrophobic surface: 278.797  Hydrophilic surface: 216.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00475331
AURORAFEINCHEMIE-ZINC05428862