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PUBCHEM-ZINC03601697

 MMsINC code: MMs03019063
Type: Neutral
Formula: C12H15NO2
SMILES:   OC(=O)C(C)c1ccc(NCC=C)cc1
InChI:   InChI=1/C12H15NO2/c1-3-8-13-11-6-4-10(5-7-11)9(2)12(14)15/h3-7,9,13H,1,8H2,2H3,(H,14,15)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.3832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.257 g/mol  logS: -1.91021  SlogP: 2.4726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712149  Sterimol/B1: 2.12484  Sterimol/B2: 3.30115  Sterimol/B3: 4.01194
  Sterimol/B4: 4.63028  Sterimol/L: 14.786 
 
 Surface and Volume Properties
  Accessible surface: 444.28  Positive charged surface: 273.819  Negative charged surface: 170.46  Volume: 212.625
  Hydrophobic surface: 260.052  Hydrophilic surface: 184.228
 
 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


MMs03019064
PUBCHEM-ZINC03601697