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PUBCHEM-ZINC03601688

 MMsINC code: MMs03019053
Type: Neutral
Formula: C11H15NO2
SMILES:   OC(=O)C(C)c1ccc(NCC)cc1
InChI:   InChI=1/C11H15NO2/c1-3-12-10-6-4-9(5-7-10)8(2)11(13)14/h4-8,12H,3H2,1-2H3,(H,13,14)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.246 g/mol  logS: -1.74119  SlogP: 2.3065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0789426  Sterimol/B1: 2.79007  Sterimol/B2: 3.48022  Sterimol/B3: 3.71341
  Sterimol/B4: 4.46089  Sterimol/L: 13.6026 
 
 Surface and Volume Properties
  Accessible surface: 422.79  Positive charged surface: 282.763  Negative charged surface: 140.027  Volume: 197.875
  Hydrophobic surface: 272.884  Hydrophilic surface: 149.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03019054
PUBCHEM-ZINC03601688