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SIAL-ZINC05260830

 MMsINC code: MMs03927002
Type: Neutral
Formula: C21H34O2
SMILES:   OC1CC2CCC3C4CCC(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/h14-19,23H,4-12H2,1-3H3/t14-,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)=118.422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.501 g/mol  logS: -6.20395  SlogP: 4.5952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101627  Sterimol/B1: 2.17121  Sterimol/B2: 3.36809  Sterimol/B3: 3.57702
  Sterimol/B4: 6.58339  Sterimol/L: 15.3439 
 
 Surface and Volume Properties
  Accessible surface: 528.2  Positive charged surface: 388.55  Negative charged surface: 139.65  Volume: 335.375
  Hydrophobic surface: 426.769  Hydrophilic surface: 101.431
 
 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.