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IBS-ZINC02150474

 MMsINC code: MMs01795801
Type: Neutral
Formula: C22H21NO6
SMILES:   O1c2c(ccc(OC(=O)CCCNC(OCc3ccccc3)=O)c2)C(=CC1=O)C
InChI:   InChI=1/C22H21NO6/c1-15-12-21(25)29-19-13-17(9-10-18(15)19)28-20(24)8-5-11-23-22(26)27-14-16-6-3-2-4-7-16/h2-4,6-7,9-10,12-13H,5,8,11,14H2,1H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.411 g/mol  logS: -5.54854  SlogP: 3.8873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355714  Sterimol/B1: 2.70074  Sterimol/B2: 4.51534  Sterimol/B3: 4.92894
  Sterimol/B4: 5.39958  Sterimol/L: 22.7063 
 
 Surface and Volume Properties
  Accessible surface: 713.957  Positive charged surface: 428.391  Negative charged surface: 285.566  Volume: 368.625
  Hydrophobic surface: 542.34  Hydrophilic surface: 171.617
 
 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.