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PUBCHEM-ZINC03873459

 MMsINC code: MMs03081957
Type: Tautomer
Formula: C24H30O8
SMILES:   O(C)c1cc(O)c(C(=O)CCC)c(O)c1CC1C(=O)C(C)(C)C(=O)C(C(=O)CCC)C
1=O
InChI:   InChI=1/C24H30O8/c1-6-8-14(25)18-16(27)11-17(32-5)12(20(18)28)10-13-21(29)19(15(26)9-7-2)23(31)24(3,4)22(13)30/h11,13,19,27-28H,6-10H2,1-5H3/t13-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.033 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.496 g/mol  logS: -3.77266  SlogP: 2.98037  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.160362  Sterimol/B1: 2.65131  Sterimol/B2: 6.29847  Sterimol/B3: 6.83715
  Sterimol/B4: 6.96558  Sterimol/L: 16.7732 
 
 Surface and Volume Properties
  Accessible surface: 707.373  Positive charged surface: 496.504  Negative charged surface: 210.869  Volume: 416.5
  Hydrophobic surface: 468.401  Hydrophilic surface: 238.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  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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Parent related molecule:


MMs03081956
PUBCHEM-ZINC03873459