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NCID-ZINC04921421

 MMsINC code: MMs02416424
Type: Neutral
Formula: C21H30O2
SMILES:   O=C1CCC2(C(=C1)C(C1C3CCC(C(=O)C)C3(CCC12)C)C)C
InChI:   InChI=1/C21H30O2/c1-12-18-11-14(23)7-9-21(18,4)17-8-10-20(3)15(13(2)22)5-6-16(20)19(12)17/h11-12,15-17,19H,5-10H2,1-4H3/t12-,15-,16+,17+,19-,20+,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.469 g/mol  logS: -6.0156  SlogP: 4.5794  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.200073  Sterimol/B1: 2.25751  Sterimol/B2: 3.44962  Sterimol/B3: 4.7981
  Sterimol/B4: 6.88542  Sterimol/L: 14.9573 
 
 Surface and Volume Properties
  Accessible surface: 519.038  Positive charged surface: 344.988  Negative charged surface: 174.05  Volume: 328.5
  Hydrophobic surface: 400.819  Hydrophilic surface: 118.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.