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PUBCHEM-ZINC05603319

 MMsINC code: MMs03321502
Type: Neutral
Formula: C18H19NO4
SMILES:   O(Cc1ccccc1)C(=O)NCC(CC(O)=O)c1ccccc1
InChI:   InChI=1/C18H19NO4/c20-17(21)11-16(15-9-5-2-6-10-15)12-19-18(22)23-13-14-7-3-1-4-8-14/h1-10,16H,11-13H2,(H,19,22)(H,20,21)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.0561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.353 g/mol  logS: -3.18952  SlogP: 3.4377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0632633  Sterimol/B1: 3.30472  Sterimol/B2: 4.18072  Sterimol/B3: 4.33565
  Sterimol/B4: 5.10437  Sterimol/L: 18.3101 
 
 Surface and Volume Properties
  Accessible surface: 592.209  Positive charged surface: 359.361  Negative charged surface: 232.848  Volume: 303.75
  Hydrophobic surface: 440.679  Hydrophilic surface: 151.53
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03321503
PUBCHEM-ZINC05603319