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IFLAB-ZINC00148428

 MMsINC code: MMs01975812
Type: Neutral
Formula: C18H19NO4
SMILES:   O(C(C(O)=O)C)c1ccc(cc1)C(=O)NCCc1ccccc1
InChI:   InChI=1/C18H19NO4/c1-13(18(21)22)23-16-9-7-15(8-10-16)17(20)19-12-11-14-5-3-2-4-6-14/h2-10,13H,11-12H2,1H3,(H,19,20)(H,21,22)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.353 g/mol  logS: -3.73381  SlogP: 2.51097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330449  Sterimol/B1: 2.21607  Sterimol/B2: 2.77239  Sterimol/B3: 4.20053
  Sterimol/B4: 4.91733  Sterimol/L: 20.6246 
 
 Surface and Volume Properties
  Accessible surface: 599.369  Positive charged surface: 345.982  Negative charged surface: 253.387  Volume: 305.375
  Hydrophobic surface: 436.504  Hydrophilic surface: 162.865
 
 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


MMs01975813
IFLAB-ZINC00148428