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PUBCHEM-ZINC06525260

 MMsINC code: MMs03783245
Type: Ionized
Formula: C12H18NO3+
SMILES:   Oc1cc(ccc1O)C(O)C[NH+]1CCCC1
InChI:   InChI=1/C12H17NO3/c14-10-4-3-9(7-11(10)15)12(16)8-13-5-1-2-6-13/h3-4,7,12,14-16H,1-2,5-6,8H2/p+1/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.28 g/mol  logS: -0.85788  SlogP: -0.0946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810046  Sterimol/B1: 2.52948  Sterimol/B2: 3.2622  Sterimol/B3: 3.71703
  Sterimol/B4: 4.97491  Sterimol/L: 14.1128 
 
 Surface and Volume Properties
  Accessible surface: 447.102  Positive charged surface: 337.197  Negative charged surface: 109.904  Volume: 224.25
  Hydrophobic surface: 302.917  Hydrophilic surface: 144.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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:


MMs03783244
PUBCHEM-ZINC06525260