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PUBCHEM-ZINC01996244

 MMsINC code: MMs02839331
Type: Neutral
Formula: C18H21NO3
SMILES:   O(C(CN(C)C)c1ccccc1)C(=O)C(O)c1ccccc1
InChI:   InChI=1/C18H21NO3/c1-19(2)13-16(14-9-5-3-6-10-14)22-18(21)17(20)15-11-7-4-8-12-15/h3-12,16-17,20H,13H2,1-2H3/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.37 g/mol  logS: -3.22986  SlogP: 2.7571  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140216  Sterimol/B1: 2.6338  Sterimol/B2: 3.07521  Sterimol/B3: 4.72429
  Sterimol/B4: 8.2672  Sterimol/L: 14.2436 
 
 Surface and Volume Properties
  Accessible surface: 562.172  Positive charged surface: 374.216  Negative charged surface: 187.956  Volume: 305.875
  Hydrophobic surface: 500.095  Hydrophilic surface: 62.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02839332
PUBCHEM-ZINC01996244