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IBS-ZINC02097527

 MMsINC code: MMs01783991
Type: Neutral
Formula: C24H32O4
SMILES:   O(C(=O)C)C1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)C(C3)=C)C)C(=O)C
InChI:   InChI=1/C24H32O4/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/h13,18-20H,1,6-12H2,2-5H3/t18-,19+,20-,22-,23+,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.516 g/mol  logS: -5.7249  SlogP: 4.5753  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.138938  Sterimol/B1: 2.42586  Sterimol/B2: 3.83798  Sterimol/B3: 4.20725
  Sterimol/B4: 7.82569  Sterimol/L: 16.5495 
 
 Surface and Volume Properties
  Accessible surface: 592.435  Positive charged surface: 361.543  Negative charged surface: 230.892  Volume: 383.25
  Hydrophobic surface: 444.786  Hydrophilic surface: 147.649
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.