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PUBCHEM-ZINC04826594

 MMsINC code: MMs03176178
Type: Neutral
Formula: C22H34O2
SMILES:   O(C)C1CC2=CCC3C4CCC(C(=O)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C22H34O2/c1-14(23)18-7-8-19-17-6-5-15-13-16(24-4)9-11-21(15,2)20(17)10-12-22(18,19)3/h5,16-20H,6-13H2,1-4H3/t16-,17+,18+,19-,20+,21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.512 g/mol  logS: -5.51344  SlogP: 5.1694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102848  Sterimol/B1: 2.05412  Sterimol/B2: 3.56303  Sterimol/B3: 4.09625
  Sterimol/B4: 6.47086  Sterimol/L: 16.2362 
 
 Surface and Volume Properties
  Accessible surface: 552.934  Positive charged surface: 426.353  Negative charged surface: 126.581  Volume: 348.75
  Hydrophobic surface: 484.382  Hydrophilic surface: 68.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.