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MDPI-ZINC03843618

 MMsINC code: MMs02177020
Type: Neutral
Formula: C21H30O2
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(CC(O)CC1)=CC3)C)C#C
InChI:   InChI=1/C21H30O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,5,15-18,22-23H,6-13H2,2-3H3/t15-,16+,17-,18+,19+,20+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.469 g/mol  logS: -4.53538  SlogP: 3.67441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166017  Sterimol/B1: 2.34033  Sterimol/B2: 2.81023  Sterimol/B3: 5.50803
  Sterimol/B4: 5.95952  Sterimol/L: 14.6339 
 
 Surface and Volume Properties
  Accessible surface: 524.529  Positive charged surface: 359.848  Negative charged surface: 164.681  Volume: 327.625
  Hydrophobic surface: 394.971  Hydrophilic surface: 129.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.