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ENAMINE-ZINC06949340

 MMsINC code: MMs01716879
Type: Neutral
Formula: C16H27NO5
SMILES:   O(C)c1cc(ccc1OC)COCC(O)CNC(CC)CO
InChI:   InChI=1/C16H27NO5/c1-4-13(9-18)17-8-14(19)11-22-10-12-5-6-15(20-2)16(7-12)21-3/h5-7,13-14,17-19H,4,8-11H2,1-3H3/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.394 g/mol  logS: -1.49268  SlogP: 1.2082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492779  Sterimol/B1: 3.17637  Sterimol/B2: 4.58709  Sterimol/B3: 4.87631
  Sterimol/B4: 4.88644  Sterimol/L: 19.3366 
 
 Surface and Volume Properties
  Accessible surface: 633.025  Positive charged surface: 512.92  Negative charged surface: 120.105  Volume: 318.125
  Hydrophobic surface: 487.951  Hydrophilic surface: 145.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs01716880
ENAMINE-ZINC06949340