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IBS-ZINC02116476

 MMsINC code: MMs01788895
Type: Neutral
Formula: C24H34O5
SMILES:   OC1(C(=O)COC(=O)C)C2(C(CC1C)C1C(=CC2)C2(C(CC(=O)CC2)CC1)C)C
InChI:   InChI=1/C24H34O5/c1-14-11-20-18-6-5-16-12-17(26)7-9-22(16,3)19(18)8-10-23(20,4)24(14,28)21(27)13-29-15(2)25/h8,14,16,18,20,28H,5-7,9-13H2,1-4H3/t14-,16+,18-,20-,22+,23+,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.531 g/mol  logS: -4.14612  SlogP: 3.6276  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.120185  Sterimol/B1: 2.44547  Sterimol/B2: 2.92173  Sterimol/B3: 5.14815
  Sterimol/B4: 8.0804  Sterimol/L: 18.8259 
 
 Surface and Volume Properties
  Accessible surface: 622.294  Positive charged surface: 415.363  Negative charged surface: 206.931  Volume: 391.875
  Hydrophobic surface: 440.473  Hydrophilic surface: 181.821
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.