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PUBCHEM-ZINC06037028

 MMsINC code: MMs03507010
Type: Neutral
Formula: C21H34O2
SMILES:   OC1CC2=CCC3C4CCC(C(O)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C21H34O2/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/h4,13,15-19,22-23H,5-12H2,1-3H3/t13-,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)=126.366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.501 g/mol  logS: -5.27407  SlogP: 4.3071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.087435  Sterimol/B1: 3.32888  Sterimol/B2: 3.54317  Sterimol/B3: 3.60746
  Sterimol/B4: 4.90202  Sterimol/L: 16.2994 
 
 Surface and Volume Properties
  Accessible surface: 531.429  Positive charged surface: 394.23  Negative charged surface: 137.199  Volume: 337.25
  Hydrophobic surface: 389.276  Hydrophilic surface: 142.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.