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PUBCHEM-ZINC04566825

 MMsINC code: MMs03135375
Type: Neutral
Formula: C22H32O2
SMILES:   O(C(=O)C)C1CC2=CCC3C4CCC(=C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C22H32O2/c1-14-5-8-19-18-7-6-16-13-17(24-15(2)23)9-11-22(16,4)20(18)10-12-21(14,19)3/h6,17-20H,1,5,7-13H2,2-4H3/t17-,18+,19-,20-,21+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.51 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.496 g/mol  logS: -6.49761  SlogP: 5.4371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1083  Sterimol/B1: 2.93629  Sterimol/B2: 3.55818  Sterimol/B3: 3.91483
  Sterimol/B4: 5.06248  Sterimol/L: 16.8568 
 
 Surface and Volume Properties
  Accessible surface: 561.244  Positive charged surface: 392.479  Negative charged surface: 168.766  Volume: 345.625
  Hydrophobic surface: 453.174  Hydrophilic surface: 108.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.