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PUBCHEM-ZINC06443206

 MMsINC code: MMs03733457
Type: Ionized
Formula: C11H16NO+
SMILES:   OC(\C=C\c1ccccc1)C([NH3+])C
InChI:   InChI=1/C11H15NO/c1-9(12)11(13)8-7-10-5-3-2-4-6-10/h2-9,11,13H,12H2,1H3/p+1/b8-7+/t9-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.255 g/mol  logS: -1.6559  SlogP: 0.6911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474774  Sterimol/B1: 2.41835  Sterimol/B2: 3.10203  Sterimol/B3: 3.26974
  Sterimol/B4: 5.39074  Sterimol/L: 13.4454 
 
 Surface and Volume Properties
  Accessible surface: 418.323  Positive charged surface: 288.042  Negative charged surface: 130.281  Volume: 196.5
  Hydrophobic surface: 299.232  Hydrophilic surface: 119.091
 
 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:


MMs03733456
PUBCHEM-ZINC06443206