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MICROSOURCE-ZINC03978020

 MMsINC code: MMs02188638
Type: Neutral
Formula: C24H29ClO4
SMILES:   ClC=1C2=CC(=O)C3C(C3)C2(C2C(C3CCC(OC(=O)C)(C(=O)C)C3(CC2)C)C
=1)C
InChI:   InChI=1/C24H29ClO4/c1-12(26)24(29-13(2)27)8-6-16-14-10-20(25)19-11-21(28)15-9-18(15)23(19,4)17(14)5-7-22(16,24)3/h10-11,14-18H,5-9H2,1-4H3/t14-,15-,16-,17-,18+,22+,23+,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.945 g/mol  logS: -5.19989  SlogP: 4.7165  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.301624  Sterimol/B1: 3.27682  Sterimol/B2: 4.13801  Sterimol/B3: 5.01922
  Sterimol/B4: 6.70952  Sterimol/L: 12.7243 
 
 Surface and Volume Properties
  Accessible surface: 565.633  Positive charged surface: 313.964  Negative charged surface: 251.669  Volume: 386
  Hydrophobic surface: 440.55  Hydrophilic surface: 125.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.