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CHEMDIV-ZINC04957529

 MMsINC code: MMs00973359
Type: Neutral
Formula: C12H15NO
SMILES:   OCC(NC(C)c1ccccc1)C#C
InChI:   InChI=1/C12H15NO/c1-3-12(9-14)13-10(2)11-7-5-4-6-8-11/h1,4-8,10,12-14H,9H2,2H3/t10-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.9043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.258 g/mol  logS: -2.1687  SlogP: 1.42681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148407  Sterimol/B1: 2.25944  Sterimol/B2: 3.00078  Sterimol/B3: 3.95046
  Sterimol/B4: 6.07252  Sterimol/L: 12.3024 
 
 Surface and Volume Properties
  Accessible surface: 429.928  Positive charged surface: 261.866  Negative charged surface: 168.062  Volume: 208.5
  Hydrophobic surface: 350.702  Hydrophilic surface: 79.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00973360
CHEMDIV-ZINC04957529