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FDA-ZINC00000746

 MMsINC code: MMs01724814
Type: Neutral
Formula: C12H19NO3
SMILES:   Oc1cc(cc(O)c1)C(O)CNC(C)(C)C
InChI:   InChI=1/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-9(14)6-10(15)5-8/h4-6,11,13-16H,7H2,1-3H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.288 g/mol  logS: -1.18057  SlogP: 1.6148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116216  Sterimol/B1: 2.43921  Sterimol/B2: 2.77134  Sterimol/B3: 4.79536
  Sterimol/B4: 5.49026  Sterimol/L: 13.447 
 
 Surface and Volume Properties
  Accessible surface: 463.507  Positive charged surface: 303.74  Negative charged surface: 159.767  Volume: 227.75
  Hydrophobic surface: 256.62  Hydrophilic surface: 206.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01724815
FDA-ZINC00000746