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PUBCHEM-ZINC03614028

 MMsINC code: MMs03022571
Type: Ionized
Formula: C11H18NO2+
SMILES:   O(C)c1cc(C)c(OC)cc1CC[NH3+]
InChI:   InChI=1/C11H17NO2/c1-8-6-11(14-3)9(4-5-12)7-10(8)13-2/h6-7H,4-5,12H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.27 g/mol  logS: -1.34811  SlogP: 0.79659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0657558  Sterimol/B1: 2.50999  Sterimol/B2: 3.29633  Sterimol/B3: 3.8888
  Sterimol/B4: 6.09323  Sterimol/L: 11.5981 
 
 Surface and Volume Properties
  Accessible surface: 443.121  Positive charged surface: 386.204  Negative charged surface: 56.9168  Volume: 212.375
  Hydrophobic surface: 359.583  Hydrophilic surface: 83.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03022570
PUBCHEM-ZINC03614028