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PUBCHEM-ZINC06201905

 MMsINC code: MMs03609450
Type: Neutral
Formula: C21H30O3
SMILES:   OC1CCC2C3C(CCC12C)C1(C(=CC3)C(C)(C)C(=O)C(O)=C1)C
InChI:   InChI=1/C21H30O3/c1-19(2)16-7-5-12-13-6-8-17(23)20(13,3)10-9-14(12)21(16,4)11-15(22)18(19)24/h7,11-14,17,22-23H,5-6,8-10H2,1-4H3/t12-,13+,14+,17+,20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.468 g/mol  logS: -4.01707  SlogP: 4.177  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.381477  Sterimol/B1: 2.766  Sterimol/B2: 3.35705  Sterimol/B3: 6.13114
  Sterimol/B4: 6.30672  Sterimol/L: 12.5219 
 
 Surface and Volume Properties
  Accessible surface: 503.1  Positive charged surface: 354.596  Negative charged surface: 148.504  Volume: 327
  Hydrophobic surface: 323.064  Hydrophilic surface: 180.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.