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NCID-ZINC05340888

 MMsINC code: MMs02453308
Type: Neutral
Formula: C21H28O2
SMILES:   OC1CC2=CC=C3C4CCC(C(=O)C)C4(CC=C3C2(CC1)C)C
InChI:   InChI=1/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4-5,9,15,17-18,23H,6-8,10-12H2,1-3H3/t15-,17-,18-,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.453 g/mol  logS: -4.06923  SlogP: 4.3555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105296  Sterimol/B1: 2.14882  Sterimol/B2: 3.14845  Sterimol/B3: 4.55338
  Sterimol/B4: 6.48649  Sterimol/L: 15.1988 
 
 Surface and Volume Properties
  Accessible surface: 528.177  Positive charged surface: 360.332  Negative charged surface: 167.845  Volume: 321.75
  Hydrophobic surface: 417.669  Hydrophilic surface: 110.508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.