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PUBCHEM-ZINC05946125

 MMsINC code: MMs03455982
Type: Neutral
Formula: C19H19NO4
SMILES:   O1CCCC1CNC(=O)c1ccccc1-c1ccccc1C(O)=O
InChI:   InChI=1/C19H19NO4/c21-18(20-12-13-6-5-11-24-13)16-9-3-1-7-14(16)15-8-2-4-10-17(15)19(22)23/h1-4,7-10,13H,5-6,11-12H2,(H,20,21)(H,22,23)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.364 g/mol  logS: -4.62181  SlogP: 2.9606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113065  Sterimol/B1: 2.77556  Sterimol/B2: 3.81026  Sterimol/B3: 4.83073
  Sterimol/B4: 8.86305  Sterimol/L: 14.4698 
 
 Surface and Volume Properties
  Accessible surface: 569.071  Positive charged surface: 381.208  Negative charged surface: 186.479  Volume: 309.375
  Hydrophobic surface: 473.588  Hydrophilic surface: 95.483
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03455983
PUBCHEM-ZINC05946125