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AURORAFEINCHEMIE-ZINC04026301

 MMsINC code: MMs00461644
Type: Neutral
Formula: C23H34O5
SMILES:   O1CC(=CC1=O)C1CCC2(O)C3C(CCC12C)C1(C(CC(O)CC1)CC3)CO
InChI:   InChI=1/C23H34O5/c1-21-7-5-18-19(3-2-15-11-16(25)4-8-22(15,18)13-24)23(21,27)9-6-17(21)14-10-20(26)28-12-14/h10,15-19,24-25,27H,2-9,11-13H2,1H3/t15-,16+,17-,18+,19-,21-,22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.52 g/mol  logS: -3.30799  SlogP: 2.5767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198037  Sterimol/B1: 2.40439  Sterimol/B2: 3.56071  Sterimol/B3: 4.83661
  Sterimol/B4: 5.71515  Sterimol/L: 16.6496 
 
 Surface and Volume Properties
  Accessible surface: 566.465  Positive charged surface: 403.724  Negative charged surface: 162.74  Volume: 373.375
  Hydrophobic surface: 364.923  Hydrophilic surface: 201.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.