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IBS-ZINC03881873

 MMsINC code: MMs01871459
Type: Neutral
Formula: C24H34O4
SMILES:   O(C(=O)C)C1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)C(C3)C)C)C(=O)C
InChI:   InChI=1/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3/t14-,18+,19+,20+,22+,23-,24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.532 g/mol  logS: -5.93607  SlogP: 4.6552  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.305617  Sterimol/B1: 2.51356  Sterimol/B2: 3.43791  Sterimol/B3: 6.25834
  Sterimol/B4: 7.16518  Sterimol/L: 13.7675 
 
 Surface and Volume Properties
  Accessible surface: 565.952  Positive charged surface: 359.029  Negative charged surface: 206.923  Volume: 381.875
  Hydrophobic surface: 429.708  Hydrophilic surface: 136.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.