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CHEMBRIDGE-ZINC02825677

 MMsINC code: MMs00721081
Type: Neutral
Formula: C23H22O5
SMILES:   O1c2c(C3=C(CCC3)C1=O)c(OC(C(OCC)=O)c1ccccc1)cc(c2)C
InChI:   InChI=1/C23H22O5/c1-3-26-23(25)21(15-8-5-4-6-9-15)27-18-12-14(2)13-19-20(18)16-10-7-11-17(16)22(24)28-19/h4-6,8-9,12-13,21H,3,7,10-11H2,1-2H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.424 g/mol  logS: -6.55911  SlogP: 4.63022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151105  Sterimol/B1: 2.57555  Sterimol/B2: 5.30697  Sterimol/B3: 5.88418
  Sterimol/B4: 7.94233  Sterimol/L: 15.3606 
 
 Surface and Volume Properties
  Accessible surface: 647.227  Positive charged surface: 404.545  Negative charged surface: 242.682  Volume: 364.375
  Hydrophobic surface: 541.355  Hydrophilic surface: 105.872
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.