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PUBCHEM-ZINC05795692

 MMsINC code: MMs03389748
Type: Neutral
Formula: C21H19NO4
SMILES:   O1C23N(C2CC12C(c1c(OC2)cccc1)C3C(OC)=O)c1ccccc1
InChI:   InChI=1/C21H19NO4/c1-24-19(23)18-17-14-9-5-6-10-15(14)25-12-20(17)11-16-21(18,26-20)22(16)13-7-3-2-4-8-13/h2-10,16-18H,11-12H2,1H3/t16-,17+,18+,20-,21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=252.162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.386 g/mol  logS: -4.22698  SlogP: 2.7096  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.132195  Sterimol/B1: 2.3921  Sterimol/B2: 3.41146  Sterimol/B3: 4.31405
  Sterimol/B4: 8.62747  Sterimol/L: 15.2055 
 
 Surface and Volume Properties
  Accessible surface: 546.865  Positive charged surface: 361.434  Negative charged surface: 185.431  Volume: 321.5
  Hydrophobic surface: 502.191  Hydrophilic surface: 44.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.