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AURORAFEINCHEMIE-ZINC04026636

 MMsINC code: MMs00461789
Type: Neutral
Formula: C23H30O5
SMILES:   O(C(=O)C)C1(OC(=O)C)CCC2C3C(CCC12C)c1c(cc(OC)cc1)CC3
InChI:   InChI=1/C23H30O5/c1-14(24)27-23(28-15(2)25)12-10-21-20-7-5-16-13-17(26-4)6-8-18(16)19(20)9-11-22(21,23)3/h6,8,13,19-21H,5,7,9-12H2,1-4H3/t19-,20+,21+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.488 g/mol  logS: -5.72028  SlogP: 4.37377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142317  Sterimol/B1: 2.33454  Sterimol/B2: 2.97381  Sterimol/B3: 5.57481
  Sterimol/B4: 7.49429  Sterimol/L: 17.3961 
 
 Surface and Volume Properties
  Accessible surface: 621.966  Positive charged surface: 436.037  Negative charged surface: 185.929  Volume: 373.75
  Hydrophobic surface: 558.175  Hydrophilic surface: 63.791
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.