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PUBCHEM-ZINC06761599

 MMsINC code: MMs03854931
Type: Neutral
Formula: C24H29ClO4
SMILES:   ClC=1C2=CC(=O)CCC2(C2C(C3CC(=C)C(OC(=O)C)(C(=O)C)C3(CC2)C)C=
1)C
InChI:   InChI=1/C24H29ClO4/c1-13-10-19-17-12-21(25)20-11-16(28)6-8-22(20,4)18(17)7-9-23(19,5)24(13,14(2)26)29-15(3)27/h11-12,17-19H,1,6-10H2,2-5H3/t17-,18+,19+,22-,23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=196.926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.945 g/mol  logS: -5.08436  SlogP: 5.0267  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.17779  Sterimol/B1: 2.14633  Sterimol/B2: 3.87544  Sterimol/B3: 5.00293
  Sterimol/B4: 8.10255  Sterimol/L: 16.2094 
 
 Surface and Volume Properties
  Accessible surface: 577.171  Positive charged surface: 319.491  Negative charged surface: 257.68  Volume: 386.625
  Hydrophobic surface: 451.79  Hydrophilic surface: 125.381
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.