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PUBCHEM-ZINC03752477

MMsINC code: MMs03070238

Type: Neutral
Formula: C21H23NO4
SMILES:   O(CC)c1cc(ccc1OCC)-c1[nH]c2c(cccc2C)c1CC(O)=O
InChI:   InChI=1/C21H23NO4/c1-4-25-17-10-9-14(11-18(17)26-5-2)21-16(12-19(23)24)15-8-6-7-13(3)20(15)22-21/h6-11,22H,4-5,12H2,1-3H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=82.5485 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.418 g/mol  logS: -5.01648  SlogP: 4.56779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109961  Sterimol/B1: 2.56035  Sterimol/B2: 4.13951  Sterimol/B3: 5.96874
  Sterimol/B4: 7.69865  Sterimol/L: 16.7195 
 
 Surface and Volume Properties
  Accessible surface: 649.942  Positive charged surface: 427.465  Negative charged surface: 218.756  Volume: 350
  Hydrophobic surface: 491.907  Hydrophilic surface: 158.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03070239
PUBCHEM-ZINC03752477