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IBS-ZINC01320095

 MMsINC code: MMs01767140
Type: Neutral
Formula: C23H32O5
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C)C(=O)COC(=O)C
InChI:   InChI=1/C23H32O5/c1-14(24)28-13-20(26)23(27)11-8-19-17-5-4-15-12-16(25)6-9-21(15,2)18(17)7-10-22(19,23)3/h12,17-19,27H,4-11,13H2,1-3H3/t17-,18+,19+,21-,22-,23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.504 g/mol  logS: -5.21095  SlogP: 3.3816  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.135582  Sterimol/B1: 3.59111  Sterimol/B2: 3.94045  Sterimol/B3: 4.2917
  Sterimol/B4: 6.57055  Sterimol/L: 16.265 
 
 Surface and Volume Properties
  Accessible surface: 600.122  Positive charged surface: 391.316  Negative charged surface: 208.806  Volume: 377.5
  Hydrophobic surface: 434.386  Hydrophilic surface: 165.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.