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ENAMINE-ZINC06626635

 MMsINC code: MMs01687577
Type: Tautomer
Formula: C19H25NO3
SMILES:   O(CC(O)CNC(COC)C)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C19H25NO3/c1-15(13-22-2)20-12-18(21)14-23-19-10-8-17(9-11-19)16-6-4-3-5-7-16/h3-11,15,18,20-21H,12-14H2,1-2H3/t15-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.804 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.413 g/mol  logS: -3.89589  SlogP: 2.7178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181159  Sterimol/B1: 2.223  Sterimol/B2: 2.53852  Sterimol/B3: 4.54237
  Sterimol/B4: 6.09413  Sterimol/L: 21.7191 
 
 Surface and Volume Properties
  Accessible surface: 622.208  Positive charged surface: 426.92  Negative charged surface: 186.977  Volume: 326.75
  Hydrophobic surface: 539.271  Hydrophilic surface: 82.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01687576
ENAMINE-ZINC06626635