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PUBCHEM-ZINC00582731

 MMsINC code: MMs02710128
Type: Neutral
Formula: C16H23NO4
SMILES:   O(C)c1c(OC)c(OC)ccc1\C=C\C(=O)NC(CC)C
InChI:   InChI=1/C16H23NO4/c1-6-11(2)17-14(18)10-8-12-7-9-13(19-3)16(21-5)15(12)20-4/h7-11H,6H2,1-5H3,(H,17,18)/b10-8+/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.363 g/mol  logS: -3.04416  SlogP: 2.6403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063309  Sterimol/B1: 2.2143  Sterimol/B2: 3.60976  Sterimol/B3: 5.3565
  Sterimol/B4: 7.02011  Sterimol/L: 16.0375 
 
 Surface and Volume Properties
  Accessible surface: 583.754  Positive charged surface: 450.16  Negative charged surface: 133.594  Volume: 301.625
  Hydrophobic surface: 487.411  Hydrophilic surface: 96.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.