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NCID-ZINC05023637

 MMsINC code: MMs02429313
Type: Neutral
Formula: C26H20O5
SMILES:   Oc1c2c(CC(CC2c2ccccc2)C(=O)C)c(O)c2c1C(=O)c1c(cccc1)C2=O
InChI:   InChI=1/C26H20O5/c1-13(27)15-11-18(14-7-3-2-4-8-14)20-19(12-15)25(30)21-22(26(20)31)24(29)17-10-6-5-9-16(17)23(21)28/h2-10,15,18,30-31H,11-12H2,1H3/t15-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.441 g/mol  logS: -5.31942  SlogP: 4.15647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719496  Sterimol/B1: 2.10372  Sterimol/B2: 2.81462  Sterimol/B3: 4.96405
  Sterimol/B4: 10.5501  Sterimol/L: 16.1744 
 
 Surface and Volume Properties
  Accessible surface: 628.999  Positive charged surface: 367.603  Negative charged surface: 261.396  Volume: 378.875
  Hydrophobic surface: 489.758  Hydrophilic surface: 139.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.