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CHEMBRIDGE-ZINC01775181

 MMsINC code: MMs00696461
Type: Neutral
Formula: C24H25ClO7
SMILES:   Clc1c(cc(OC2=COc3c(ccc(OC(C(OCCOCC)=O)C)c3)C2=O)cc1C)C
InChI:   InChI=1/C24H25ClO7/c1-5-28-8-9-29-24(27)16(4)31-17-6-7-19-20(12-17)30-13-21(23(19)26)32-18-10-14(2)22(25)15(3)11-18/h6-7,10-13,16H,5,8-9H2,1-4H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.91 g/mol  logS: -6.61137  SlogP: 4.79934  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0430098  Sterimol/B1: 2.7107  Sterimol/B2: 3.417  Sterimol/B3: 5.63675
  Sterimol/B4: 7.19308  Sterimol/L: 23.3119 
 
 Surface and Volume Properties
  Accessible surface: 787.491  Positive charged surface: 482.948  Negative charged surface: 304.543  Volume: 419.875
  Hydrophobic surface: 658.313  Hydrophilic surface: 129.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.