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IBS-ZINC05383291

 MMsINC code: MMs01944988
Type: Neutral
Formula: C21H29ClO3
SMILES:   ClC1=C2CCC3C4CCC(OC(=O)C)C4(CCC3C2(CCC1=O)C)C
InChI:   InChI=1/C21H29ClO3/c1-12(23)25-18-7-6-14-13-4-5-16-19(22)17(24)9-11-20(16,2)15(13)8-10-21(14,18)3/h13-15,18H,4-11H2,1-3H3/t13-,14+,15-,18+,20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.913 g/mol  logS: -5.28607  SlogP: 5.1254  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100104  Sterimol/B1: 2.68534  Sterimol/B2: 3.19171  Sterimol/B3: 3.99141
  Sterimol/B4: 5.9124  Sterimol/L: 16.8507 
 
 Surface and Volume Properties
  Accessible surface: 565.22  Positive charged surface: 352.613  Negative charged surface: 212.607  Volume: 346.25
  Hydrophobic surface: 464.769  Hydrophilic surface: 100.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.