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PUBCHEM-ZINC02771804

 MMsINC code: MMs02921602
Type: Neutral
Formula: C21H21NO3
SMILES:   O(CCCC)c1ccc(cc1)-c1nc2c(cccc2C)c(c1)C(O)=O
InChI:   InChI=1/C21H21NO3/c1-3-4-12-25-16-10-8-15(9-11-16)19-13-18(21(23)24)17-7-5-6-14(2)20(17)22-19/h5-11,13H,3-4,12H2,1-2H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.5706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.403 g/mol  logS: -5.59305  SlogP: 5.08732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00691513  Sterimol/B1: 2.37962  Sterimol/B2: 2.49798  Sterimol/B3: 5.26551
  Sterimol/B4: 6.38996  Sterimol/L: 19.901 
 
 Surface and Volume Properties
  Accessible surface: 615.378  Positive charged surface: 375.332  Negative charged surface: 228.974  Volume: 336.125
  Hydrophobic surface: 482.098  Hydrophilic surface: 133.28
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02921603
PUBCHEM-ZINC02771804