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ENAMINE-ZINC02664580

 MMsINC code: MMs01284436
Type: Neutral
Formula: C15H23NO4
SMILES:   O(C)c1cc(ccc1OC)COCC(O)CNCC=C
InChI:   InChI=1/C15H23NO4/c1-4-7-16-9-13(17)11-20-10-12-5-6-14(18-2)15(8-12)19-3/h4-6,8,13,16-17H,1,7,9-11H2,2-3H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0742 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.352 g/mol  logS: -1.66247  SlogP: 1.6233  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521509  Sterimol/B1: 2.18484  Sterimol/B2: 2.33991  Sterimol/B3: 4.91579
  Sterimol/B4: 7.31669  Sterimol/L: 19.293 
 
 Surface and Volume Properties
  Accessible surface: 605.4  Positive charged surface: 462.702  Negative charged surface: 142.698  Volume: 289.625
  Hydrophobic surface: 453.475  Hydrophilic surface: 151.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01284437
ENAMINE-ZINC02664580