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NCID-ZINC05885768

 MMsINC code: MMs02509842
Type: Neutral
Formula: C20H19NO6
SMILES:   O1c2c3c(ccc2OC1)C(=O)C1(N(CCc2c1cc(O)c(OC)c2)C)C3O
InChI:   InChI=1/C20H19NO6/c1-21-6-5-10-7-15(25-2)13(22)8-12(10)20(21)18(23)11-3-4-14-17(27-9-26-14)16(11)19(20)24/h3-4,7-8,19,22,24H,5-6,9H2,1-2H3/t19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.373 g/mol  logS: -3.10284  SlogP: 2.14957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121012  Sterimol/B1: 2.44331  Sterimol/B2: 2.5354  Sterimol/B3: 5.43918
  Sterimol/B4: 8.34219  Sterimol/L: 15.4543 
 
 Surface and Volume Properties
  Accessible surface: 563.325  Positive charged surface: 423.543  Negative charged surface: 139.782  Volume: 323.625
  Hydrophobic surface: 404.817  Hydrophilic surface: 158.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.