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IFLAB-ZINC04353857

 MMsINC code: MMs02045808
Type: Neutral
Formula: C20H19NO4
SMILES:   O1c2c(C=C(c3ccccc3)C1=O)ccc(O)c2CN1CCOCC1
InChI:   InChI=1/C20H19NO4/c22-18-7-6-15-12-16(14-4-2-1-3-5-14)20(23)25-19(15)17(18)13-21-8-10-24-11-9-21/h1-7,12,22H,8-11,13H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.375 g/mol  logS: -4.34947  SlogP: 2.9504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.090929  Sterimol/B1: 3.45796  Sterimol/B2: 3.71263  Sterimol/B3: 3.72748
  Sterimol/B4: 7.13564  Sterimol/L: 16.0805 
 
 Surface and Volume Properties
  Accessible surface: 568.568  Positive charged surface: 378.416  Negative charged surface: 190.153  Volume: 321.375
  Hydrophobic surface: 473.462  Hydrophilic surface: 95.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs02045809
IFLAB-ZINC04353857