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IBS-ZINC00517480

 MMsINC code: MMs01743801
Type: Neutral
Formula: C22H28O3
SMILES:   O1C2(CCC1=O)CCC1C3C(CCC12C)C1(C(=CC(=O)CC1)C=C3)C
InChI:   InChI=1/C22H28O3/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/h3-4,13,16-18H,5-12H2,1-2H3/t16-,17-,18+,20+,21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.463 g/mol  logS: -4.78269  SlogP: 4.3701  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.149146  Sterimol/B1: 2.38024  Sterimol/B2: 2.7822  Sterimol/B3: 5.42293
  Sterimol/B4: 5.63619  Sterimol/L: 15.5193 
 
 Surface and Volume Properties
  Accessible surface: 530.248  Positive charged surface: 340.452  Negative charged surface: 189.796  Volume: 335.875
  Hydrophobic surface: 393.026  Hydrophilic surface: 137.222
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.