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ASINEX-ZINC02496190

 MMsINC code: MMs00273476
Type: Neutral
Formula: C21H20O4
SMILES:   O(C(=O)C1C2c3c(C(c4c2cccc4)C1C(O)=O)cccc3)CCC
InChI:   InChI=1/C21H20O4/c1-2-11-25-21(24)19-17-14-9-5-3-7-12(14)16(18(19)20(22)23)13-8-4-6-10-15(13)17/h3-10,16-19H,2,11H2,1H3,(H,22,23)/t16-,17+,18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.387 g/mol  logS: -3.68915  SlogP: 3.5476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168627  Sterimol/B1: 4.32968  Sterimol/B2: 4.34733  Sterimol/B3: 5.08898
  Sterimol/B4: 6.6779  Sterimol/L: 15.6558 
 
 Surface and Volume Properties
  Accessible surface: 572.501  Positive charged surface: 376.691  Negative charged surface: 195.811  Volume: 319.25
  Hydrophobic surface: 459.375  Hydrophilic surface: 113.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs00273477
ASINEX-ZINC02496190