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IFLAB-ZINC02457420

 MMsINC code: MMs01990532
Type: Neutral
Formula: C15H20N2O3
SMILES:   OC(=O)CCC(=O)N1CCN(CC1)c1ccc(cc1)C
InChI:   InChI=1/C15H20N2O3/c1-12-2-4-13(5-3-12)16-8-10-17(11-9-16)14(18)6-7-15(19)20/h2-5H,6-11H2,1H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.705 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: 0.0556221  Sterimol/B1: 2.47874  Sterimol/B2: 3.19648  Sterimol/B3: 4.58579
  Sterimol/B4: 4.98326  Sterimol/L: 17.6647 
 
 Surface and Volume Properties
  Accessible surface: 529.408  Positive charged surface: 361.548  Negative charged surface: 167.86  Volume: 270.625
  Hydrophobic surface: 385.378  Hydrophilic surface: 144.03
 
 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


MMs01990533
IFLAB-ZINC02457420