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CHEMDIV-ZINC04957529

 MMsINC code: MMs00973360
Type: Ionized
Formula: C12H16NO+
SMILES:   OCC([NH2+]C(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/p+1/t10-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.266 g/mol  logS: -2.14431  SlogP: 0.400608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.28831  Sterimol/B1: 2.20417  Sterimol/B2: 2.26236  Sterimol/B3: 5.47725
  Sterimol/B4: 6.71791  Sterimol/L: 11.8574 
 
 Surface and Volume Properties
  Accessible surface: 428.497  Positive charged surface: 271.836  Negative charged surface: 156.661  Volume: 214.375
  Hydrophobic surface: 347.209  Hydrophilic surface: 81.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00973359
CHEMDIV-ZINC04957529