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PUBCHEM-ZINC03601674

 MMsINC code: MMs03019039
Type: Neutral
Formula: C12H13NO2
SMILES:   OC(=O)C(C)c1ccc(NCC#C)cc1
InChI:   InChI=1/C12H13NO2/c1-3-8-13-11-6-4-10(5-7-11)9(2)12(14)15/h1,4-7,9,13H,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)=40.1151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.241 g/mol  logS: -2.33263  SlogP: 1.91981  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0736678  Sterimol/B1: 2.2691  Sterimol/B2: 3.05956  Sterimol/B3: 4.15382
  Sterimol/B4: 4.92538  Sterimol/L: 15.1514 
 
 Surface and Volume Properties
  Accessible surface: 441.524  Positive charged surface: 241.182  Negative charged surface: 200.342  Volume: 209.875
  Hydrophobic surface: 290.501  Hydrophilic surface: 151.023
 
 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


MMs03019040
PUBCHEM-ZINC03601674