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PUBCHEM-ZINC06363639

 MMsINC code: MMs03687823
Type: Neutral
Formula: C21H32O
SMILES:   O=C(C)C1CCC2C3C(CCC12C)C1(C2(C(C2)CC1)CC3)C
InChI:   InChI=1/C21H32O/c1-13(22)16-4-5-17-15-7-11-21-12-14(21)6-10-20(21,3)18(15)8-9-19(16,17)2/h14-18H,4-12H2,1-3H3/t14-,15-,16-,17-,18-,19-,20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.486 g/mol  logS: -8.07347  SlogP: 5.2343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271529  Sterimol/B1: 2.20719  Sterimol/B2: 3.26482  Sterimol/B3: 4.82697
  Sterimol/B4: 6.42132  Sterimol/L: 12.5744 
 
 Surface and Volume Properties
  Accessible surface: 499.392  Positive charged surface: 342.499  Negative charged surface: 156.892  Volume: 321.375
  Hydrophobic surface: 423.333  Hydrophilic surface: 76.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.