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PUBCHEM-ZINC02020348

 MMsINC code: MMs02855740
Type: Neutral
Formula: C16H19NO3
SMILES:   O1c2c(cc(cc2)CN2CCOCC2)C(=O)C(C)=C1C
InChI:   InChI=1/C16H19NO3/c1-11-12(2)20-15-4-3-13(9-14(15)16(11)18)10-17-5-7-19-8-6-17/h3-4,9H,5-8,10H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.332 g/mol  logS: -2.96783  SlogP: 2.6542  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0784716  Sterimol/B1: 2.52465  Sterimol/B2: 3.45817  Sterimol/B3: 4.0238
  Sterimol/B4: 6.24516  Sterimol/L: 15.144 
 
 Surface and Volume Properties
  Accessible surface: 503.682  Positive charged surface: 363.245  Negative charged surface: 140.437  Volume: 268.5
  Hydrophobic surface: 448.45  Hydrophilic surface: 55.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02855741
PUBCHEM-ZINC02020348