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AURORAFEINCHEMIE-ZINC03850250

 MMsINC code: MMs00457290
Type: Neutral
Formula: C24H38O2
SMILES:   OC(=O)CCC(C)C1CCC2C3C(CCC12C)C1(C(CCCC1)C=C3)C
InChI:   InChI=1/C24H38O2/c1-16(7-12-22(25)26)19-10-11-20-18-9-8-17-6-4-5-14-23(17,2)21(18)13-15-24(19,20)3/h8-9,16-21H,4-7,10-15H2,1-3H3,(H,25,26)/t16-,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)=206.75 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.566 g/mol  logS: -9.04265  SlogP: 6.3123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138515  Sterimol/B1: 2.16915  Sterimol/B2: 4.9733  Sterimol/B3: 5.36857
  Sterimol/B4: 5.92814  Sterimol/L: 15.9637 
 
 Surface and Volume Properties
  Accessible surface: 584.055  Positive charged surface: 421.795  Negative charged surface: 162.26  Volume: 375.875
  Hydrophobic surface: 424.581  Hydrophilic surface: 159.474
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00457291
AURORAFEINCHEMIE-ZINC03850250