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AURORAFEINCHEMIE-ZINC04074090

 MMsINC code: MMs00466842
Type: Neutral
Formula: C24H32O4
SMILES:   O1C2(CCC1=O)CCC1C3C(CCC12C)C1(C(=CC(OC(=O)C)CC1)C=C3)C
InChI:   InChI=1/C24H32O4/c1-15(25)27-17-6-10-22(2)16(14-17)4-5-18-19(22)7-11-23(3)20(18)8-12-24(23)13-9-21(26)28-24/h4-5,14,17-20H,6-13H2,1-3H3/t17-,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)=135.942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.516 g/mol  logS: -5.18672  SlogP: 4.7327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174476  Sterimol/B1: 3.64644  Sterimol/B2: 4.0701  Sterimol/B3: 4.2481
  Sterimol/B4: 7.74103  Sterimol/L: 15.127 
 
 Surface and Volume Properties
  Accessible surface: 593.93  Positive charged surface: 402.516  Negative charged surface: 191.414  Volume: 374.125
  Hydrophobic surface: 455.358  Hydrophilic surface: 138.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.