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NCID-ZINC04683353

 MMsINC code: MMs02392975
Type: Neutral
Formula: C26H32O7
SMILES:   o1cccc1C(OCC(=O)C1(O)CCC2C3C(C4(C(=CC(=O)CC4)CC3)C)C(O)CC12C
)=O
InChI:   InChI=1/C26H32O7/c1-24-9-7-16(27)12-15(24)5-6-17-18-8-10-26(31,25(18,2)13-19(28)22(17)24)21(29)14-33-23(30)20-4-3-11-32-20/h3-4,11-12,17-19,22,28,31H,5-10,13-14H2,1-2H3/t17-,18-,19-,22+,24-,25-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.535 g/mol  logS: -5.06495  SlogP: 3.2393  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0792576  Sterimol/B1: 2.67753  Sterimol/B2: 3.58886  Sterimol/B3: 5.42888
  Sterimol/B4: 7.01326  Sterimol/L: 20.2341 
 
 Surface and Volume Properties
  Accessible surface: 677.281  Positive charged surface: 414.381  Negative charged surface: 262.9  Volume: 424.375
  Hydrophobic surface: 479.05  Hydrophilic surface: 198.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.