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PUBCHEM-ZINC06021008

 MMsINC code: MMs03496223
Type: Ionized
Formula: C11H18NO2+
SMILES:   O(C)c1cc(OC)ccc1CC([NH3+])C
InChI:   InChI=1/C11H17NO2/c1-8(12)6-9-4-5-10(13-2)7-11(9)14-3/h4-5,7-8H,6,12H2,1-3H3/p+1/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.7532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.27 g/mol  logS: -1.51485  SlogP: 0.87667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.093445  Sterimol/B1: 3.07975  Sterimol/B2: 3.32104  Sterimol/B3: 3.57532
  Sterimol/B4: 6.02008  Sterimol/L: 13.4223 
 
 Surface and Volume Properties
  Accessible surface: 432.133  Positive charged surface: 359.767  Negative charged surface: 72.3667  Volume: 211.625
  Hydrophobic surface: 347.114  Hydrophilic surface: 85.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs03496222
PUBCHEM-ZINC06021008