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IFLAB-ZINC00386725

 MMsINC code: MMs01978406
Type: Neutral
Formula: C15H20N2O3
SMILES:   OC(=O)CCC(=O)N1CCN(CC1)c1cc(ccc1)C
InChI:   InChI=1/C15H20N2O3/c1-12-3-2-4-13(11-12)16-7-9-17(10-8-16)14(18)5-6-15(19)20/h2-4,11H,5-10H2,1H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.336 g/mol  logS: -1.76131  SlogP: 1.50842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053183  Sterimol/B1: 2.21889  Sterimol/B2: 3.37347  Sterimol/B3: 3.44851
  Sterimol/B4: 6.40433  Sterimol/L: 16.839 
 
 Surface and Volume Properties
  Accessible surface: 524.955  Positive charged surface: 359.366  Negative charged surface: 165.589  Volume: 270.25
  Hydrophobic surface: 383.867  Hydrophilic surface: 141.088
 
 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


MMs01978407
IFLAB-ZINC00386725