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NCID-ZINC05493325

 MMsINC code: MMs02466751
Type: Neutral
Formula: C20H26O6
SMILES:   O1C2\C=C(/CC\C=C(\CC(OC(=O)\C(=C/CO)\CO)C2C(=C)C1=O)/C)\C
InChI:   InChI=1/C20H26O6/c1-12-5-4-6-13(2)10-17(26-20(24)15(11-22)7-8-21)18-14(3)19(23)25-16(18)9-12/h6-7,9,16-18,21-22H,3-5,8,10-11H2,1-2H3/b12-9+,13-6-,15-7+/t16-,17+,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.422 g/mol  logS: -3.02229  SlogP: 1.9835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259308  Sterimol/B1: 2.42734  Sterimol/B2: 5.04546  Sterimol/B3: 5.55205
  Sterimol/B4: 6.40545  Sterimol/L: 14.2759 
 
 Surface and Volume Properties
  Accessible surface: 557.508  Positive charged surface: 367.336  Negative charged surface: 190.173  Volume: 346.625
  Hydrophobic surface: 335.794  Hydrophilic surface: 221.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.