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PUBCHEM-ZINC03875517

 MMsINC code: MMs03083050
Type: Neutral
Formula: C23H28Cl2O5
SMILES:   ClC12C(C3CCC(O)(C(=O)COC(=O)C)C3(CC1Cl)C)CCC1=CC(=O)C=CC12C
InChI:   InChI=1/C23H28Cl2O5/c1-13(26)30-12-19(28)22(29)9-7-16-17-5-4-14-10-15(27)6-8-20(14,2)23(17,25)18(24)11-21(16,22)3/h6,8,10,16-18,29H,4-5,7,9,11-12H2,1-3H3/t16-,17-,18+,20+,21-,22+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.378 g/mol  logS: -5.00484  SlogP: 4.5761  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.192177  Sterimol/B1: 2.10741  Sterimol/B2: 3.94045  Sterimol/B3: 5.77955
  Sterimol/B4: 8.30902  Sterimol/L: 16.297 
 
 Surface and Volume Properties
  Accessible surface: 620.073  Positive charged surface: 338.049  Negative charged surface: 282.024  Volume: 398.875
  Hydrophobic surface: 377.623  Hydrophilic surface: 242.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.