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ASINEX-ZINC00277203

 MMsINC code: MMs00106378
Type: Neutral
Formula: C18H19NO4
SMILES:   O(c1ccc(cc1)C)c1ccc(NC(=O)CCCC(O)=O)cc1
InChI:   InChI=1/C18H19NO4/c1-13-5-9-15(10-6-13)23-16-11-7-14(8-12-16)19-17(20)3-2-4-18(21)22/h5-12H,2-4H2,1H3,(H,19,20)(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.353 g/mol  logS: -3.80505  SlogP: 3.98072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384878  Sterimol/B1: 2.46022  Sterimol/B2: 2.4674  Sterimol/B3: 4.19568
  Sterimol/B4: 6.416  Sterimol/L: 20.2556 
 
 Surface and Volume Properties
  Accessible surface: 590.126  Positive charged surface: 371.229  Negative charged surface: 218.897  Volume: 303.625
  Hydrophobic surface: 448.397  Hydrophilic surface: 141.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00106379
ASINEX-ZINC00277203