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PUBCHEM-ZINC01998691

 MMsINC code: MMs02841127
Type: Ionized
Formula: C11H18NO3+
SMILES:   O(C)c1cc(OC)ccc1C(O)C([NH3+])C
InChI:   InChI=1/C11H17NO3/c1-7(12)11(13)9-5-4-8(14-2)6-10(9)15-3/h4-7,11,13H,12H2,1-3H3/p+1/t7-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.9981 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.269 g/mol  logS: -1.25084  SlogP: 0.4631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972981  Sterimol/B1: 2.94995  Sterimol/B2: 3.74788  Sterimol/B3: 3.91023
  Sterimol/B4: 5.49492  Sterimol/L: 13.3324 
 
 Surface and Volume Properties
  Accessible surface: 438.212  Positive charged surface: 367.029  Negative charged surface: 71.1826  Volume: 217.125
  Hydrophobic surface: 324.545  Hydrophilic surface: 113.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02841126
PUBCHEM-ZINC01998691