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ACDBLOCKS-ZINC02582530

 MMsINC code: MMs00000941
Type: Neutral
Formula: C14H21NO2
SMILES:   O(C(=O)CC(N)c1ccc(cc1)C(C)C)CC
InChI:   InChI=1/C14H21NO2/c1-4-17-14(16)9-13(15)12-7-5-11(6-8-12)10(2)3/h5-8,10,13H,4,9,15H2,1-3H3/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.2532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.327 g/mol  logS: -3.17146  SlogP: 2.8585  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0648662  Sterimol/B1: 2.69917  Sterimol/B2: 3.08261  Sterimol/B3: 4.17412
  Sterimol/B4: 5.4925  Sterimol/L: 17.0576 
 
 Surface and Volume Properties
  Accessible surface: 503.22  Positive charged surface: 348.339  Negative charged surface: 154.881  Volume: 254.125
  Hydrophobic surface: 364.271  Hydrophilic surface: 138.949
 
 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


MMs00000942
ACDBLOCKS-ZINC02582530