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PUBCHEM-ZINC04582668

 MMsINC code: MMs03137504
Type: Neutral
Formula: C21H34O2
SMILES:   OC1CCC2(C(=CCC3C4CCC(O)C4(CCC23)C)C1(C)C)C
InChI:   InChI=1/C21H34O2/c1-19(2)16-7-5-13-14-6-8-18(23)21(14,4)11-9-15(13)20(16,3)12-10-17(19)22/h7,13-15,17-18,22-23H,5-6,8-12H2,1-4H3/t13-,14+,15-,17+,18-,20+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.501 g/mol  logS: -4.02027  SlogP: 4.3071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155625  Sterimol/B1: 2.35746  Sterimol/B2: 3.31031  Sterimol/B3: 4.63393
  Sterimol/B4: 6.25637  Sterimol/L: 13.7579 
 
 Surface and Volume Properties
  Accessible surface: 518.863  Positive charged surface: 394.409  Negative charged surface: 124.455  Volume: 336.5
  Hydrophobic surface: 376.448  Hydrophilic surface: 142.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.