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AURORAFEINCHEMIE-ZINC00057409

 MMsINC code: MMs00445677
Type: Ionized
Formula: C11H18NO3+
SMILES:   O(C)c1ccc(OC)cc1C(O)C([NH3+])C
InChI:   InChI=1/C11H17NO3/c1-7(12)11(13)9-6-8(14-2)4-5-10(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)=48.5075 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: 0.126061  Sterimol/B1: 2.2752  Sterimol/B2: 2.55675  Sterimol/B3: 5.05872
  Sterimol/B4: 7.02194  Sterimol/L: 12.2091 
 
 Surface and Volume Properties
  Accessible surface: 438.064  Positive charged surface: 368.874  Negative charged surface: 69.1897  Volume: 217.125
  Hydrophobic surface: 318.746  Hydrophilic surface: 119.318
 
 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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MMs00445676
AURORAFEINCHEMIE-ZINC00057409