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IBS-ZINC04062247

 MMsINC code: MMs01877925
Type: Neutral
Formula: C23H32O4
SMILES:   O(C(=O)C)C1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C)C(=O)C
InChI:   InChI=1/C23H32O4/c1-14(24)23(27-15(2)25)12-9-20-18-6-5-16-13-17(26)7-10-21(16,3)19(18)8-11-22(20,23)4/h13,18-20H,5-12H2,1-4H3/t18-,19-,20-,21+,22+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.505 g/mol  logS: -5.42085  SlogP: 4.4092  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.266664  Sterimol/B1: 2.33643  Sterimol/B2: 5.12797  Sterimol/B3: 5.23894
  Sterimol/B4: 5.72301  Sterimol/L: 13.3637 
 
 Surface and Volume Properties
  Accessible surface: 555.472  Positive charged surface: 350.764  Negative charged surface: 204.707  Volume: 367.25
  Hydrophobic surface: 436.247  Hydrophilic surface: 119.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.