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PUBCHEM-ZINC05276622

 MMsINC code: MMs03230483
Type: Neutral
Formula: C21H32O3
SMILES:   OC1CC2CCC3C4CCC(C(OC)=O)C4(C=CC3C2(CC1)C)C
InChI:   InChI=1/C21H32O3/c1-20-10-8-14(22)12-13(20)4-5-15-16-6-7-18(19(23)24-3)21(16,2)11-9-17(15)20/h9,11,13-18,22H,4-8,10,12H2,1-3H3/t13-,14-,15-,16+,17-,18+,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.484 g/mol  logS: -5.10909  SlogP: 3.9552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126982  Sterimol/B1: 2.19049  Sterimol/B2: 3.1794  Sterimol/B3: 5.46467
  Sterimol/B4: 6.07122  Sterimol/L: 16.7188 
 
 Surface and Volume Properties
  Accessible surface: 551.483  Positive charged surface: 431.4  Negative charged surface: 120.083  Volume: 339.5
  Hydrophobic surface: 437.643  Hydrophilic surface: 113.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.