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PUBCHEM-ZINC05768393

 MMsINC code: MMs03380858
Type: Neutral
Formula: C20H23NO4
SMILES:   O1C2C34C(C(N(CC3)C)Cc3c4c1c(O)cc3)C=CC2OC(=O)CC
InChI:   InChI=1/C20H23NO4/c1-3-16(23)24-15-7-5-12-13-10-11-4-6-14(22)18-17(11)20(12,19(15)25-18)8-9-21(13)2/h4-7,12-13,15,19,22H,3,8-10H2,1-2H3/t12-,13+,15-,19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.756 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.407 g/mol  logS: -2.46711  SlogP: 2.15897  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.182394  Sterimol/B1: 3.31167  Sterimol/B2: 4.15148  Sterimol/B3: 4.93658
  Sterimol/B4: 5.46521  Sterimol/L: 14.9555 
 
 Surface and Volume Properties
  Accessible surface: 517.898  Positive charged surface: 385.516  Negative charged surface: 132.382  Volume: 318.125
  Hydrophobic surface: 398.9  Hydrophilic surface: 118.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs03380859
PUBCHEM-ZINC05768393