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PUBCHEM-ZINC02015274

 MMsINC code: MMs02851651
Type: Neutral
Formula: C12H19NO3
SMILES:   Oc1cc(ccc1O)C(O)CNC(C)(C)C
InChI:   InChI=1/C12H19NO3/c1-12(2,3)13-7-11(16)8-4-5-9(14)10(15)6-8/h4-6,11,13-16H,7H2,1-3H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.3747 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: 0.114169  Sterimol/B1: 2.25113  Sterimol/B2: 2.68979  Sterimol/B3: 4.92179
  Sterimol/B4: 5.06814  Sterimol/L: 13.982 
 
 Surface and Volume Properties
  Accessible surface: 462.136  Positive charged surface: 300.605  Negative charged surface: 161.531  Volume: 229.25
  Hydrophobic surface: 258.685  Hydrophilic surface: 203.451
 
 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


MMs02851652
PUBCHEM-ZINC02015274