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PUBCHEM-ZINC03677608

 MMsINC code: MMs03039530
Type: Neutral
Formula: C13H19NO2
SMILES:   O(C(=O)C(N)c1ccc(cc1)C(C)C)CC
InChI:   InChI=1/C13H19NO2/c1-4-16-13(15)12(14)11-7-5-10(6-8-11)9(2)3/h5-9,12H,4,14H2,1-3H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.2995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.3 g/mol  logS: -3.28954  SlogP: 2.4684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1092  Sterimol/B1: 2.1447  Sterimol/B2: 3.4781  Sterimol/B3: 3.67935
  Sterimol/B4: 7.1866  Sterimol/L: 13.9621 
 
 Surface and Volume Properties
  Accessible surface: 478.824  Positive charged surface: 328.373  Negative charged surface: 150.452  Volume: 235
  Hydrophobic surface: 330.831  Hydrophilic surface: 147.993
 
 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.