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FDA-ZINC03831221

 MMsINC code: MMs01727154
Type: Neutral
Formula: C22H28O3
SMILES:   O(C(=O)C)C1(CCC2C3C(C4C(=CC(=O)CC4)CC3)CCC12C)C#C
InChI:   InChI=1/C22H28O3/c1-4-22(25-14(2)23)12-10-20-19-7-5-15-13-16(24)6-8-17(15)18(19)9-11-21(20,22)3/h1,13,17-20H,5-12H2,2-3H3/t17-,18+,19+,20-,21+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.463 g/mol  logS: -5.48557  SlogP: 4.06331  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.251863  Sterimol/B1: 2.2667  Sterimol/B2: 2.48264  Sterimol/B3: 5.79306
  Sterimol/B4: 7.77216  Sterimol/L: 15.3994 
 
 Surface and Volume Properties
  Accessible surface: 552.156  Positive charged surface: 348.486  Negative charged surface: 203.671  Volume: 341.875
  Hydrophobic surface: 466.045  Hydrophilic surface: 86.111
 
 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.