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AURORAFEINCHEMIE-ZINC05530499

 MMsINC code: MMs00476093
Type: Neutral
Formula: C23H34O3
SMILES:   OC1C2C(C3CC(C)C(C(=O)C)(C)C3(C1)C)CCC1=CC(=O)CCC12C
InChI:   InChI=1/C23H34O3/c1-13-10-18-17-7-6-15-11-16(25)8-9-21(15,3)20(17)19(26)12-22(18,4)23(13,5)14(2)24/h11,13,17-20,26H,6-10,12H2,1-5H3/t13-,17-,18+,19-,20+,21+,22+,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.522 g/mol  logS: -4.76103  SlogP: 4.3304  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.146274  Sterimol/B1: 2.42688  Sterimol/B2: 3.09848  Sterimol/B3: 5.0714
  Sterimol/B4: 5.47384  Sterimol/L: 15.464 
 
 Surface and Volume Properties
  Accessible surface: 540.561  Positive charged surface: 364.405  Negative charged surface: 176.156  Volume: 361.875
  Hydrophobic surface: 393.784  Hydrophilic surface: 146.777
 
 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.