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IBS-ZINC02131232

 MMsINC code: MMs01792955
Type: Neutral
Formula: C24H32O6
SMILES:   O(C(=O)C)C1C2C(C3CC(C)C(O)(C(=O)CO)C3(C1)C)CCC1=CC(=O)C=CC12
C
InChI:   InChI=1/C24H32O6/c1-13-9-18-17-6-5-15-10-16(27)7-8-22(15,3)21(17)19(30-14(2)26)11-23(18,4)24(13,29)20(28)12-25/h7-8,10,13,17-19,21,25,29H,5-6,9,11-12H2,1-4H3/t13-,17+,18+,19+,21-,22+,23+,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.514 g/mol  logS: -4.17674  SlogP: 2.3744  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.163294  Sterimol/B1: 2.43834  Sterimol/B2: 3.29412  Sterimol/B3: 4.23171
  Sterimol/B4: 9.66184  Sterimol/L: 15.3493 
 
 Surface and Volume Properties
  Accessible surface: 603.169  Positive charged surface: 377.061  Negative charged surface: 226.108  Volume: 394.375
  Hydrophobic surface: 394.576  Hydrophilic surface: 208.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.