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ASINEX-ZINC00277199

 MMsINC code: MMs00106374
Type: Neutral
Formula: C18H19NO4
SMILES:   O(c1cc(ccc1)C)c1ccc(NC(=O)CCCC(O)=O)cc1
InChI:   InChI=1/C18H19NO4/c1-13-4-2-5-16(12-13)23-15-10-8-14(9-11-15)19-17(20)6-3-7-18(21)22/h2,4-5,8-12H,3,6-7H2,1H3,(H,19,20)(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4362 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: 0.0340237  Sterimol/B1: 2.82222  Sterimol/B2: 3.05605  Sterimol/B3: 4.49315
  Sterimol/B4: 5.15465  Sterimol/L: 20.65 
 
 Surface and Volume Properties
  Accessible surface: 594.268  Positive charged surface: 372.227  Negative charged surface: 222.041  Volume: 304.25
  Hydrophobic surface: 451.438  Hydrophilic surface: 142.83
 
 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


MMs00106375
ASINEX-ZINC00277199