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NCID-ZINC05004301

 MMsINC code: MMs02426540
Type: Neutral
Formula: C23H30O5
SMILES:   O1CC(CC1=O)C1CCC2(O)C3C(c4c(cc(OC)cc4)CC3)C(O)CC12C
InChI:   InChI=1/C23H30O5/c1-22-11-19(24)21-16-5-4-15(27-2)9-13(16)3-6-18(21)23(22,26)8-7-17(22)14-10-20(25)28-12-14/h4-5,9,14,17-19,21,24,26H,3,6-8,10-12H2,1-2H3/t14-,17-,18+,19-,21-,22-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.488 g/mol  logS: -3.48787  SlogP: 2.81627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814037  Sterimol/B1: 1.969  Sterimol/B2: 4.38541  Sterimol/B3: 5.58146
  Sterimol/B4: 5.68706  Sterimol/L: 17.9062 
 
 Surface and Volume Properties
  Accessible surface: 590.639  Positive charged surface: 431.063  Negative charged surface: 159.576  Volume: 367.5
  Hydrophobic surface: 431.226  Hydrophilic surface: 159.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.