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IFLAB-ZINC02457521

 MMsINC code: MMs01990629
Type: Neutral
Formula: C15H20N2O3
SMILES:   OC(=O)C(=O)N1CCN(CC1)c1ccc(cc1)C(C)C
InChI:   InChI=1/C15H20N2O3/c1-11(2)12-3-5-13(6-4-12)16-7-9-17(10-8-16)14(18)15(19)20/h3-6,11H,7-10H2,1-2H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.336 g/mol  logS: -3.02791  SlogP: 1.5432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667078  Sterimol/B1: 2.69856  Sterimol/B2: 3.40653  Sterimol/B3: 4.23691
  Sterimol/B4: 4.34666  Sterimol/L: 16.5133 
 
 Surface and Volume Properties
  Accessible surface: 513.752  Positive charged surface: 354.547  Negative charged surface: 159.205  Volume: 270.125
  Hydrophobic surface: 331.61  Hydrophilic surface: 182.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01990630
IFLAB-ZINC02457521