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IBS-ZINC04061528

 MMsINC code: MMs01877838
Type: Neutral
Formula: C28H36O3
SMILES:   O(C(=O)CCc1ccccc1)C1CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C
InChI:   InChI=1/C28H36O3/c1-27-16-14-21(29)18-20(27)9-10-22-23-11-12-25(28(23,2)17-15-24(22)27)31-26(30)13-8-19-6-4-3-5-7-19/h3-7,18,22-25H,8-17H2,1-2H3/t22-,23+,24+,25-,27-,28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.593 g/mol  logS: -6.78607  SlogP: 6.06287  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0936393  Sterimol/B1: 2.3172  Sterimol/B2: 3.19313  Sterimol/B3: 6.6267
  Sterimol/B4: 8.44435  Sterimol/L: 19.4152 
 
 Surface and Volume Properties
  Accessible surface: 692.878  Positive charged surface: 448.989  Negative charged surface: 243.889  Volume: 429.875
  Hydrophobic surface: 590.331  Hydrophilic surface: 102.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.