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AURORAFEINCHEMIE-ZINC04029444

 MMsINC code: MMs00463433
Type: Neutral
Formula: C25H38O3
SMILES:   O=C1CCC2(C3C(C4CCC(C(CCC(OC)=O)C)C4(CC3)C)CCC2=C1)C
InChI:   InChI=1/C25H38O3/c1-16(5-10-23(27)28-4)20-8-9-21-19-7-6-17-15-18(26)11-13-24(17,2)22(19)12-14-25(20,21)3/h15-16,19-22H,5-14H2,1-4H3/t16-,19-,20+,21+,22-,24+,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.71 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.576 g/mol  logS: -8.45939  SlogP: 5.7238  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0908161  Sterimol/B1: 2.79625  Sterimol/B2: 4.18933  Sterimol/B3: 4.86024
  Sterimol/B4: 5.7786  Sterimol/L: 19.9983 
 
 Surface and Volume Properties
  Accessible surface: 629.387  Positive charged surface: 456.43  Negative charged surface: 172.957  Volume: 399
  Hydrophobic surface: 495.831  Hydrophilic surface: 133.556
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.