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AURORAFEINCHEMIE-ZINC04293093

 MMsINC code: MMs00469299
Type: Neutral
Formula: C24H40O3
SMILES:   OC1CC2C(C3CCC(C(CCC(O)=O)C)C13C)CCC1CCCCC12C
InChI:   InChI=1/C24H40O3/c1-15(7-12-22(26)27)18-10-11-19-17-9-8-16-6-4-5-13-23(16,2)20(17)14-21(25)24(18,19)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16-,17+,18+,19+,20+,21-,23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=166.192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.581 g/mol  logS: -7.60851  SlogP: 5.5071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156253  Sterimol/B1: 2.22032  Sterimol/B2: 4.16602  Sterimol/B3: 5.81486
  Sterimol/B4: 6.3462  Sterimol/L: 16.0987 
 
 Surface and Volume Properties
  Accessible surface: 589.85  Positive charged surface: 437.387  Negative charged surface: 152.463  Volume: 390.25
  Hydrophobic surface: 432.119  Hydrophilic surface: 157.731
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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


MMs00469300
AURORAFEINCHEMIE-ZINC04293093