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CHEMBRIDGE-ZINC02891110

 MMsINC code: MMs00736778
Type: Neutral
Formula: C18H19NO4
SMILES:   OC(C(=O)NCCCC(O)=O)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C18H19NO4/c20-16(21)12-7-13-19-17(22)18(23,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11,23H,7,12-13H2,(H,19,22)(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.9782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.353 g/mol  logS: -3.1759  SlogP: 2.215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126011  Sterimol/B1: 2.23424  Sterimol/B2: 3.4069  Sterimol/B3: 4.32073
  Sterimol/B4: 9.10547  Sterimol/L: 16.2417 
 
 Surface and Volume Properties
  Accessible surface: 573.475  Positive charged surface: 345.106  Negative charged surface: 228.368  Volume: 300.5
  Hydrophobic surface: 424.982  Hydrophilic surface: 148.493
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs00736779
CHEMBRIDGE-ZINC02891110