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ASINEX-ZINC00210646

 MMsINC code: MMs00093159
Type: Neutral
Formula: C15H21NO2
SMILES:   O(C(=O)c1ccc(cc1)C)C(CN1CCCC1)C
InChI:   InChI=1/C15H21NO2/c1-12-5-7-14(8-6-12)15(17)18-13(2)11-16-9-3-4-10-16/h5-8,13H,3-4,9-11H2,1-2H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.9957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.338 g/mol  logS: -3.01801  SlogP: 2.63612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111997  Sterimol/B1: 3.12077  Sterimol/B2: 3.46318  Sterimol/B3: 4.07556
  Sterimol/B4: 6.49953  Sterimol/L: 14.4625 
 
 Surface and Volume Properties
  Accessible surface: 523.975  Positive charged surface: 364.421  Negative charged surface: 159.554  Volume: 264.75
  Hydrophobic surface: 477.536  Hydrophilic surface: 46.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs00093160
ASINEX-ZINC00210646