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ENAMINE-ZINC02646762

 MMsINC code: MMs01272698
Type: Tautomer
Formula: C14H23NO3
SMILES:   O(CC(O)CNCCCOC)c1ccc(cc1)C
InChI:   InChI=1/C14H23NO3/c1-12-4-6-14(7-5-12)18-11-13(16)10-15-8-3-9-17-2/h4-7,13,15-16H,3,8-11H2,1-2H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.0417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.342 g/mol  logS: -1.81799  SlogP: 1.36082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164438  Sterimol/B1: 2.50273  Sterimol/B2: 2.81983  Sterimol/B3: 3.33653
  Sterimol/B4: 5.00691  Sterimol/L: 20.624 
 
 Surface and Volume Properties
  Accessible surface: 568.685  Positive charged surface: 431.689  Negative charged surface: 136.995  Volume: 269.25
  Hydrophobic surface: 492.63  Hydrophilic surface: 76.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs01272697
ENAMINE-ZINC02646762