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CHEMDIV-ZINC02499366

 MMsINC code: MMs00882143
Type: Neutral
Formula: C16H19NO5
SMILES:   O=C1c2c([nH]c(C(OCC=C)=O)c2C)CC(C)C1C(OC)=O
InChI:   InChI=1/C16H19NO5/c1-5-6-22-16(20)13-9(3)12-10(17-13)7-8(2)11(14(12)18)15(19)21-4/h5,8,11,17H,1,6-7H2,2-4H3/t8-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.33 g/mol  logS: -2.54279  SlogP: 1.82999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243349  Sterimol/B1: 1.969  Sterimol/B2: 2.76966  Sterimol/B3: 3.09389
  Sterimol/B4: 7.76452  Sterimol/L: 18.0803 
 
 Surface and Volume Properties
  Accessible surface: 564.484  Positive charged surface: 378.52  Negative charged surface: 185.963  Volume: 290.25
  Hydrophobic surface: 361.001  Hydrophilic surface: 203.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.