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AURORAFEINCHEMIE-ZINC03812841

 MMsINC code: MMs00456593
Type: Neutral
Formula: C24H36O5
SMILES:   O1C(CC(O)CC1=O)CCC1C2C(=CC(CC2OC(=O)C(CC)C)C)C=CC1C
InChI:   InChI=1/C24H36O5/c1-5-15(3)24(27)29-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-19-12-18(25)13-22(26)28-19/h6-7,10,14-16,18-21,23,25H,5,8-9,11-13H2,1-4H3/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.547 g/mol  logS: -4.22775  SlogP: 4.1955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100193  Sterimol/B1: 2.41846  Sterimol/B2: 3.536  Sterimol/B3: 4.07802
  Sterimol/B4: 10.4859  Sterimol/L: 15.8424 
 
 Surface and Volume Properties
  Accessible surface: 655.625  Positive charged surface: 456.415  Negative charged surface: 199.21  Volume: 410.625
  Hydrophobic surface: 454.4  Hydrophilic surface: 201.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.