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ASINEX-ZINC02729559

 MMsINC code: MMs00276885
Type: Neutral
Formula: C19H25NO5
SMILES:   O(C(=O)c1ccc(NC(=O)C2CCCCC2C(O)=O)cc1)CCCC
InChI:   InChI=1/C19H25NO5/c1-2-3-12-25-19(24)13-8-10-14(11-9-13)20-17(21)15-6-4-5-7-16(15)18(22)23/h8-11,15-16H,2-7,12H2,1H3,(H,20,21)(H,22,23)/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.1617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.411 g/mol  logS: -4.10452  SlogP: 3.473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324082  Sterimol/B1: 2.58321  Sterimol/B2: 3.59634  Sterimol/B3: 4.55343
  Sterimol/B4: 5.74223  Sterimol/L: 21.334 
 
 Surface and Volume Properties
  Accessible surface: 639.98  Positive charged surface: 443.228  Negative charged surface: 196.752  Volume: 337.5
  Hydrophobic surface: 476.106  Hydrophilic surface: 163.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00276886
ASINEX-ZINC02729559