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PUBCHEM-ZINC06500048

 MMsINC code: MMs03769495
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.134 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: 0.109581  Sterimol/B1: 1.969  Sterimol/B2: 3.4932  Sterimol/B3: 5.01404
  Sterimol/B4: 5.1238  Sterimol/L: 14.9187 
 
 Surface and Volume Properties
  Accessible surface: 519.027  Positive charged surface: 384.149  Negative charged surface: 134.878  Volume: 323.5
  Hydrophobic surface: 365.775  Hydrophilic surface: 153.252
 
 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


MMs03769496
PUBCHEM-ZINC06500048