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PUBCHEM-ZINC05972844

 MMsINC code: MMs03468370
Type: Neutral
Formula: C12H17NO2
SMILES:   Oc1ccc(cc1)CC(N)C(=O)CCC
InChI:   InChI=1/C12H17NO2/c1-2-3-12(15)11(13)8-9-4-6-10(14)7-5-9/h4-7,11,14H,2-3,8,13H2,1H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.273 g/mol  logS: -1.80502  SlogP: 1.63117  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0469036  Sterimol/B1: 2.85912  Sterimol/B2: 2.93337  Sterimol/B3: 3.17943
  Sterimol/B4: 5.16588  Sterimol/L: 15.1382 
 
 Surface and Volume Properties
  Accessible surface: 452.169  Positive charged surface: 302.089  Negative charged surface: 150.08  Volume: 217
  Hydrophobic surface: 304.212  Hydrophilic surface: 147.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs03468371
PUBCHEM-ZINC05972844