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MICROSOURCE-ZINC03978379

 MMsINC code: MMs02189035
Type: Neutral
Formula: C19H29ClO
SMILES:   ClC1CC2CCC3C4CCC(=O)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C19H29ClO/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-16H,3-11H2,1-2H3/t12-,13-,14+,15+,16+,18-,19-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.893 g/mol  logS: -5.51443  SlogP: 5.6255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.213144  Sterimol/B1: 2.09163  Sterimol/B2: 3.94127  Sterimol/B3: 4.88787
  Sterimol/B4: 5.89977  Sterimol/L: 13.8397 
 
 Surface and Volume Properties
  Accessible surface: 500.06  Positive charged surface: 316.129  Negative charged surface: 183.93  Volume: 309.75
  Hydrophobic surface: 369.008  Hydrophilic surface: 131.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.