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PUBCHEM-ZINC06175769

 MMsINC code: MMs03581882
Type: Neutral
Formula: C24H34O4
SMILES:   OC1C2C(C3CC\C(=C\COC(=O)C)\C3(C1)C)CC(C1=CC(=O)CCC12C)C
InChI:   InChI=1/C24H34O4/c1-14-11-18-19-6-5-16(8-10-28-15(2)25)24(19,4)13-21(27)22(18)23(3)9-7-17(26)12-20(14)23/h8,12,14,18-19,21-22,27H,5-7,9-11,13H2,1-4H3/b16-8+/t14-,18-,19+,21+,22-,23+,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.532 g/mol  logS: -5.06876  SlogP: 4.2246  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.160548  Sterimol/B1: 2.32376  Sterimol/B2: 4.39139  Sterimol/B3: 4.51644
  Sterimol/B4: 8.42987  Sterimol/L: 18.2058 
 
 Surface and Volume Properties
  Accessible surface: 617.312  Positive charged surface: 429.858  Negative charged surface: 187.454  Volume: 387.5
  Hydrophobic surface: 434.425  Hydrophilic surface: 182.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.