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PUBCHEM-ZINC05966908

 MMsINC code: MMs03466713
Type: Neutral
Formula: C19H19NO4
SMILES:   O1c2c-3c4C(N(CCc4cc2OC1)C)C(O)c1c-3cccc1OC
InChI:   InChI=1/C19H19NO4/c1-20-7-6-10-8-13-19(24-9-23-13)16-11-4-3-5-12(22-2)15(11)18(21)17(20)14(10)16/h3-5,8,17-18,21H,6-7,9H2,1-2H3/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.941 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.364 g/mol  logS: -3.79192  SlogP: 2.85787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700653  Sterimol/B1: 2.36106  Sterimol/B2: 3.17043  Sterimol/B3: 3.56018
  Sterimol/B4: 10.3428  Sterimol/L: 13.2087 
 
 Surface and Volume Properties
  Accessible surface: 529.42  Positive charged surface: 413.221  Negative charged surface: 107.371  Volume: 299.625
  Hydrophobic surface: 446.336  Hydrophilic surface: 83.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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


MMs03466714
PUBCHEM-ZINC05966908