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IBS-ZINC02158702

 MMsINC code: MMs01797262
Type: Neutral
Formula: C22H32O3
SMILES:   O1C2(CCC1=O)CCC1C3C(CCC12C)C1(C(=CC(O)CC1)CC3)C
InChI:   InChI=1/C22H32O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h13,15-18,23H,3-12H2,1-2H3/t15-,16+,17+,18-,20-,21+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.495 g/mol  logS: -5.09327  SlogP: 4.3859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169892  Sterimol/B1: 2.46405  Sterimol/B2: 3.0625  Sterimol/B3: 5.51161
  Sterimol/B4: 5.6692  Sterimol/L: 15.5096 
 
 Surface and Volume Properties
  Accessible surface: 545.909  Positive charged surface: 381.967  Negative charged surface: 163.941  Volume: 345.5
  Hydrophobic surface: 400.414  Hydrophilic surface: 145.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.