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NCID-ZINC04933652

 MMsINC code: MMs02416664
Type: Neutral
Formula: C25H33ClO7
SMILES:   ClC12C3(C4C(CC1OC3O)C1(O)CCC(C1(CC4)C)C1=CC(OC1)=O)CCC(OC(=O
)C)C2
InChI:   InChI=1/C25H33ClO7/c1-13(27)32-15-3-7-23-17-4-6-22(2)16(14-9-20(28)31-12-14)5-8-25(22,30)18(17)10-19(33-21(23)29)24(23,26)11-15/h9,15-19,21,29-30H,3-8,10-12H2,1-2H3/t15-,16+,17-,18+,19+,21+,22+,23+,24-,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.985 g/mol  logS: -4.272  SlogP: 3.2636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852939  Sterimol/B1: 3.57567  Sterimol/B2: 3.89262  Sterimol/B3: 4.14215
  Sterimol/B4: 5.42423  Sterimol/L: 19.5543 
 
 Surface and Volume Properties
  Accessible surface: 639.441  Positive charged surface: 407.78  Negative charged surface: 231.661  Volume: 423.625
  Hydrophobic surface: 398.783  Hydrophilic surface: 240.658
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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.