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IBS-ZINC05060212

 MMsINC code: MMs01920299
Type: Ionized
Formula: C19H20NO4+
SMILES:   O1c2c(-c3c(cc(OC)cc3)C1=O)ccc(O)c2C[NH+]1CCCC1
InChI:   InChI=1/C19H19NO4/c1-23-12-4-5-13-14-6-7-17(21)16(11-20-8-2-3-9-20)18(14)24-19(22)15(13)10-12/h4-7,10,21H,2-3,8-9,11H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.372 g/mol  logS: -4.77943  SlogP: 2.0455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532588  Sterimol/B1: 3.2514  Sterimol/B2: 3.62202  Sterimol/B3: 3.87253
  Sterimol/B4: 7.23627  Sterimol/L: 16.2383 
 
 Surface and Volume Properties
  Accessible surface: 563.933  Positive charged surface: 398.816  Negative charged surface: 153.462  Volume: 311.375
  Hydrophobic surface: 448.797  Hydrophilic surface: 115.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01920298
IBS-ZINC05060212