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PUBCHEM-ZINC03127865

 MMsINC code: MMs02997924
Type: Neutral
Formula: C20H25NO5
SMILES:   O(C)c1cc(OC)c(OC)cc1C1NCCc2c1cc(OC)c(OC)c2
InChI:   InChI=1/C20H25NO5/c1-22-15-11-19(26-5)18(25-4)10-14(15)20-13-9-17(24-3)16(23-2)8-12(13)6-7-21-20/h8-11,20-21H,6-7H2,1-5H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.422 g/mol  logS: -3.32905  SlogP: 3.06017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194318  Sterimol/B1: 2.45687  Sterimol/B2: 4.80253  Sterimol/B3: 5.857
  Sterimol/B4: 6.99888  Sterimol/L: 15.4287 
 
 Surface and Volume Properties
  Accessible surface: 604.338  Positive charged surface: 527.902  Negative charged surface: 76.4366  Volume: 348
  Hydrophobic surface: 549.361  Hydrophilic surface: 54.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02997925
PUBCHEM-ZINC03127865