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AURORAFEINCHEMIE-ZINC03876041

 MMsINC code: MMs00457508
Type: Neutral
Formula: C23H29ClO4
SMILES:   ClC=1C2=CC(=O)CCC2(C2C(C3CCC(OC(=O)C)(C(=O)C)C3(CC2)C)C=1)C
InChI:   InChI=1/C23H29ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11-12,16-18H,5-10H2,1-4H3/t16-,17+,18+,21-,22+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.934 g/mol  logS: -5.10016  SlogP: 4.8606  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.158654  Sterimol/B1: 2.13941  Sterimol/B2: 3.16647  Sterimol/B3: 5.87298
  Sterimol/B4: 7.71539  Sterimol/L: 16.0588 
 
 Surface and Volume Properties
  Accessible surface: 590.504  Positive charged surface: 321.544  Negative charged surface: 268.961  Volume: 379.625
  Hydrophobic surface: 464.34  Hydrophilic surface: 126.164
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.