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NCID-ZINC05030624

 MMsINC code: MMs02430662
Type: Neutral
Formula: C21H16O5
SMILES:   O1C2(C3C(C4CC3C=C4)C1=O)c1c(Oc3c2ccc(O)c3)cc(O)cc1
InChI:   InChI=1/C21H16O5/c22-12-3-5-14-16(8-12)25-17-9-13(23)4-6-15(17)21(14)19-11-2-1-10(7-11)18(19)20(24)26-21/h1-6,8-11,18-19,22-23H,7H2/t10-,11+,18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.354 g/mol  logS: -4.17289  SlogP: 3.7537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225941  Sterimol/B1: 3.87181  Sterimol/B2: 3.94176  Sterimol/B3: 5.04248
  Sterimol/B4: 8.26898  Sterimol/L: 12.5549 
 
 Surface and Volume Properties
  Accessible surface: 530.426  Positive charged surface: 304.842  Negative charged surface: 225.584  Volume: 306.25
  Hydrophobic surface: 337.986  Hydrophilic surface: 192.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.