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FDA-ZINC02000969

 MMsINC code: MMs01725721
Type: Neutral
Formula: C12H19NO3
SMILES:   O(CC(O)CNC(C)C)c1ccc(O)cc1
InChI:   InChI=1/C12H19NO3/c1-9(2)13-7-11(15)8-16-12-5-3-10(14)4-6-12/h3-6,9,11,13-15H,7-8H2,1-2H3/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.0567 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.288 g/mol  logS: -1.29213  SlogP: 1.1299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0429523  Sterimol/B1: 2.39962  Sterimol/B2: 3.43222  Sterimol/B3: 4.30405
  Sterimol/B4: 4.3536  Sterimol/L: 16.3439 
 
 Surface and Volume Properties
  Accessible surface: 490.368  Positive charged surface: 334.33  Negative charged surface: 156.038  Volume: 232
  Hydrophobic surface: 334.352  Hydrophilic surface: 156.016
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01725722
FDA-ZINC02000969