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NCID-ZINC01734040

 MMsINC code: MMs02356455
Type: Neutral
Formula: C22H24O6
SMILES:   OC1(CCC(O)(CC1)C(C(O)=O)c1ccccc1)C(C(O)=O)c1ccccc1
InChI:   InChI=1/C22H24O6/c23-19(24)17(15-7-3-1-4-8-15)21(27)11-13-22(28,14-12-21)18(20(25)26)16-9-5-2-6-10-16/h1-10,17-18,27-28H,11-14H2,(H,23,24)(H,25,26)/t17-,18+,21-,22-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.428 g/mol  logS: -3.54092  SlogP: 2.7594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1093  Sterimol/B1: 3.52321  Sterimol/B2: 4.14677  Sterimol/B3: 4.49828
  Sterimol/B4: 6.91297  Sterimol/L: 16.6445 
 
 Surface and Volume Properties
  Accessible surface: 604.913  Positive charged surface: 363.617  Negative charged surface: 241.297  Volume: 355
  Hydrophobic surface: 420.594  Hydrophilic surface: 184.319
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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


MMs02356456
NCID-ZINC01734040