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CHEMDIV-ZINC01410254

 MMsINC code: MMs00865596
Type: Neutral
Formula: C25H36O7
SMILES:   O(CC)c1ccc(cc1)C1C(C(OC(C)(C)C)=O)C(O)(CC(=O)C1C(OC(C)(C)C)=
O)C
InChI:   InChI=1/C25H36O7/c1-9-30-16-12-10-15(11-13-16)18-19(21(27)31-23(2,3)4)17(26)14-25(8,29)20(18)22(28)32-24(5,6)7/h10-13,18-20,29H,9,14H2,1-8H3/t18-,19+,20-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.556 g/mol  logS: -4.4514  SlogP: 3.8085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124473  Sterimol/B1: 2.06925  Sterimol/B2: 3.82523  Sterimol/B3: 4.3289
  Sterimol/B4: 13.0027  Sterimol/L: 16.9458 
 
 Surface and Volume Properties
  Accessible surface: 723.047  Positive charged surface: 503.375  Negative charged surface: 219.672  Volume: 442
  Hydrophobic surface: 509.444  Hydrophilic surface: 213.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.