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NCID-ZINC04921420

 MMsINC code: MMs02416423
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.475 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: 0.211969  Sterimol/B1: 2.11973  Sterimol/B2: 3.90174  Sterimol/B3: 4.21957
  Sterimol/B4: 7.07177  Sterimol/L: 14.4889 
 
 Surface and Volume Properties
  Accessible surface: 508.725  Positive charged surface: 342.062  Negative charged surface: 166.664  Volume: 327.5
  Hydrophobic surface: 396.65  Hydrophilic surface: 112.075
 
 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.