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IBS-ZINC06623838

 MMsINC code: MMs01957739
Type: Neutral
Formula: C23H21NO5
SMILES:   O1c2c(c3occ(c3c(c2)C)C)C(C)=C(CC(=O)Nc2cc(OC)ccc2)C1=O
InChI:   InChI=1/C23H21NO5/c1-12-8-18-21(22-20(12)13(2)11-28-22)14(3)17(23(26)29-18)10-19(25)24-15-6-5-7-16(9-15)27-4/h5-9,11H,10H2,1-4H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.798 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.423 g/mol  logS: -7.11944  SlogP: 4.77954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076763  Sterimol/B1: 2.61995  Sterimol/B2: 3.7804  Sterimol/B3: 5.58564
  Sterimol/B4: 6.37874  Sterimol/L: 19.5367 
 
 Surface and Volume Properties
  Accessible surface: 658.417  Positive charged surface: 409.246  Negative charged surface: 243.923  Volume: 365.875
  Hydrophobic surface: 559.452  Hydrophilic surface: 98.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.