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PUBCHEM-ZINC03622261

 MMsINC code: MMs03024603
Type: Neutral
Formula: C16H25NO3
SMILES:   O(CC(O)CNC(C)C)c1ccc(cc1OC)CC=C
InChI:   InChI=1/C16H25NO3/c1-5-6-13-7-8-15(16(9-13)19-4)20-11-14(18)10-17-12(2)3/h5,7-9,12,14,17-18H,1,6,10-11H2,2-4H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.8989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.38 g/mol  logS: -3.17607  SlogP: 2.16137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416782  Sterimol/B1: 2.65889  Sterimol/B2: 4.18139  Sterimol/B3: 4.34022
  Sterimol/B4: 5.65322  Sterimol/L: 18.5259 
 
 Surface and Volume Properties
  Accessible surface: 597.403  Positive charged surface: 440.077  Negative charged surface: 157.326  Volume: 297.25
  Hydrophobic surface: 442.227  Hydrophilic surface: 155.176
 
 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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Ions/Tautomers related molecules


MMs03024604
PUBCHEM-ZINC03622261