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ASINEX-ZINC00372608

 MMsINC code: MMs00125645
Type: Neutral
Formula: C13H17NO2
SMILES:   O=C(C)c1ccc(NC(=O)C(CC)C)cc1
InChI:   InChI=1/C13H17NO2/c1-4-9(2)13(16)14-12-7-5-11(6-8-12)10(3)15/h5-9H,4H2,1-3H3,(H,14,16)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.284 g/mol  logS: -2.82536  SlogP: 2.8738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445472  Sterimol/B1: 2.52816  Sterimol/B2: 2.73722  Sterimol/B3: 3.96603
  Sterimol/B4: 5.00763  Sterimol/L: 14.9094 
 
 Surface and Volume Properties
  Accessible surface: 467.932  Positive charged surface: 284.963  Negative charged surface: 182.969  Volume: 228.75
  Hydrophobic surface: 350.04  Hydrophilic surface: 117.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.