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PUBCHEM-ZINC02178143

 MMsINC code: MMs02881659
Type: Ionized
Formula: C12H16NO+
SMILES:   OC(C[NH2+]CC#Cc1ccccc1)C
InChI:   InChI=1/C12H15NO/c1-11(14)10-13-9-5-8-12-6-3-2-4-7-12/h2-4,6-7,11,13-14H,9-10H2,1H3/p+1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.4969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.266 g/mol  logS: -2.1539  SlogP: -0.017692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277927  Sterimol/B1: 2.89465  Sterimol/B2: 3.4185  Sterimol/B3: 3.617
  Sterimol/B4: 4.27966  Sterimol/L: 15.5996 
 
 Surface and Volume Properties
  Accessible surface: 465.648  Positive charged surface: 311.243  Negative charged surface: 154.404  Volume: 210.25
  Hydrophobic surface: 356.28  Hydrophilic surface: 109.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02881658
PUBCHEM-ZINC02178143