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AURORAFEINCHEMIE-ZINC04083344

 MMsINC code: MMs00467464
Type: Neutral
Formula: C25H38O3
SMILES:   O(C(=O)C)C1CC2=CCC3C4CC(CC)C(C(=O)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C25H38O3/c1-6-17-13-22-20-8-7-18-14-19(28-16(3)27)9-11-24(18,4)21(20)10-12-25(22,5)23(17)15(2)26/h7,17,19-23H,6,8-14H2,1-5H3/t17-,19+,20-,21+,22+,23+,24+,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.576 g/mol  logS: -6.81677  SlogP: 5.7222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666462  Sterimol/B1: 2.08914  Sterimol/B2: 3.16141  Sterimol/B3: 4.00373
  Sterimol/B4: 8.26996  Sterimol/L: 18.2582 
 
 Surface and Volume Properties
  Accessible surface: 640.81  Positive charged surface: 439.963  Negative charged surface: 200.847  Volume: 403.875
  Hydrophobic surface: 513.654  Hydrophilic surface: 127.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.