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PUBCHEM-ZINC02113051

 MMsINC code: MMs02873305
Type: Neutral
Formula: C20H19NO3
SMILES:   O(CCC)c1ccc(cc1)-c1nc2c(cccc2C)c(c1)C(O)=O
InChI:   InChI=1/C20H19NO3/c1-3-11-24-15-9-7-14(8-10-15)18-12-17(20(22)23)16-6-4-5-13(2)19(16)21-18/h4-10,12H,3,11H2,1-2H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.376 g/mol  logS: -5.07783  SlogP: 4.69722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00708371  Sterimol/B1: 2.38269  Sterimol/B2: 2.49426  Sterimol/B3: 5.75571
  Sterimol/B4: 5.89194  Sterimol/L: 18.7857 
 
 Surface and Volume Properties
  Accessible surface: 592.962  Positive charged surface: 350.716  Negative charged surface: 231.175  Volume: 318.375
  Hydrophobic surface: 456.232  Hydrophilic surface: 136.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02873306
PUBCHEM-ZINC02113051