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IBS-ZINC04084351

 MMsINC code: MMs01879133
Type: Neutral
Formula: C22H23NO4
SMILES:   O1c2c(ccc(O)c2)C(C)=C(CC(=O)NC(CCc2ccccc2)C)C1=O
InChI:   InChI=1/C22H23NO4/c1-14(8-9-16-6-4-3-5-7-16)23-21(25)13-19-15(2)18-11-10-17(24)12-20(18)27-22(19)26/h3-7,10-12,14,24H,8-9,13H2,1-2H3,(H,23,25)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.429 g/mol  logS: -5.16188  SlogP: 3.61227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530939  Sterimol/B1: 2.36653  Sterimol/B2: 3.26969  Sterimol/B3: 4.26799
  Sterimol/B4: 7.06396  Sterimol/L: 20.2126 
 
 Surface and Volume Properties
  Accessible surface: 652.216  Positive charged surface: 384.812  Negative charged surface: 267.404  Volume: 358.375
  Hydrophobic surface: 499.515  Hydrophilic surface: 152.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.