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ACROSORGANICS-ZINC02569684

 MMsINC code: MMs00014597
Type: Neutral
Formula: C13H19NO2
SMILES:   O(C(C)(C)C)C(=O)CC(N)c1ccccc1
InChI:   InChI=1/C13H19NO2/c1-13(2,3)16-12(15)9-11(14)10-7-5-4-6-8-10/h4-8,11H,9,14H2,1-3H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.3 g/mol  logS: -2.32152  SlogP: 2.5137  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0810978  Sterimol/B1: 2.47891  Sterimol/B2: 2.80862  Sterimol/B3: 4.23863
  Sterimol/B4: 4.83083  Sterimol/L: 14.7824 
 
 Surface and Volume Properties
  Accessible surface: 463.98  Positive charged surface: 295.754  Negative charged surface: 168.226  Volume: 236.5
  Hydrophobic surface: 349.989  Hydrophilic surface: 113.991
 
 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


MMs00014598
ACROSORGANICS-ZINC02569684