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PUBCHEM-ZINC02040369

 MMsINC code: MMs02862711
Type: Neutral
Formula: C12H19NO2
SMILES:   Oc1ccc(cc1)C(O)CNC(C)(C)C
InChI:   InChI=1/C12H19NO2/c1-12(2,3)13-8-11(15)9-4-6-10(14)7-5-9/h4-7,11,13-15H,8H2,1-3H3/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.3047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.289 g/mol  logS: -1.54252  SlogP: 1.9092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116523  Sterimol/B1: 2.18081  Sterimol/B2: 2.88091  Sterimol/B3: 4.30187
  Sterimol/B4: 5.17524  Sterimol/L: 13.9914 
 
 Surface and Volume Properties
  Accessible surface: 452.383  Positive charged surface: 290.729  Negative charged surface: 161.654  Volume: 223.125
  Hydrophobic surface: 297.925  Hydrophilic surface: 154.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02862712
PUBCHEM-ZINC02040369