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SIAL-ZINC00408619

 MMsINC code: MMs03912959
Type: Neutral
Formula: C13H19NO2
SMILES:   OCC(NC(=O)C(C)(C)C)c1ccccc1
InChI:   InChI=1/C13H19NO2/c1-13(2,3)12(16)14-11(9-15)10-7-5-4-6-8-10/h4-8,11,15H,9H2,1-3H3,(H,14,16)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.8673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.3 g/mol  logS: -1.94114  SlogP: 1.9778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169635  Sterimol/B1: 2.77095  Sterimol/B2: 4.02352  Sterimol/B3: 4.23084
  Sterimol/B4: 4.39395  Sterimol/L: 13.1092 
 
 Surface and Volume Properties
  Accessible surface: 458.784  Positive charged surface: 302.758  Negative charged surface: 156.025  Volume: 234.625
  Hydrophobic surface: 344.899  Hydrophilic surface: 113.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.