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PUBCHEM-ZINC04102381

MMsINC code: MMs03091852

Type: Neutral
Formula: C20H23NO6
SMILES:   O1c2c(OC1)cc1c(C3C4N(CCC4CC(OC(=O)C)C3OC(=O)C)C1)c2
InChI:   InChI=1/C20H23NO6/c1-10(22)26-17-5-12-3-4-21-8-13-6-15-16(25-9-24-15)7-14(13)18(19(12)21)20(17)27-11(2)23/h6-7,12,17-20H,3-5,8-9H2,1-2H3/t12-,17-,18+,19+,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=130.949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.405 g/mol  logS: -2.87847  SlogP: 2.2365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.383505  Sterimol/B1: 2.17967  Sterimol/B2: 5.5493  Sterimol/B3: 5.88795
  Sterimol/B4: 7.46866  Sterimol/L: 12.2768 
 
 Surface and Volume Properties
  Accessible surface: 557.025  Positive charged surface: 384.278  Negative charged surface: 172.748  Volume: 335.125
  Hydrophobic surface: 430.03  Hydrophilic surface: 126.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03091853
PUBCHEM-ZINC04102381