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IBS-ZINC04081134

 MMsINC code: MMs01878656
Type: Neutral
Formula: C20H32O3
SMILES:   OC1CC2CCC3C4CCC(C(O)=O)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C20H32O3/c1-19-9-7-13(21)11-12(19)3-4-14-15-5-6-17(18(22)23)20(15,2)10-8-16(14)19/h12-17,21H,3-11H2,1-2H3,(H,22,23)/t12-,13-,14+,15-,16+,17-,19+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.1711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.473 g/mol  logS: -5.86108  SlogP: 4.0908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252162  Sterimol/B1: 2.01901  Sterimol/B2: 4.20254  Sterimol/B3: 4.56582
  Sterimol/B4: 6.75071  Sterimol/L: 14.0192 
 
 Surface and Volume Properties
  Accessible surface: 509.744  Positive charged surface: 370.77  Negative charged surface: 138.974  Volume: 324.875
  Hydrophobic surface: 353.024  Hydrophilic surface: 156.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs01878657
IBS-ZINC04081134