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CHEMDIV-ZINC04122482

 MMsINC code: MMs00928091
Type: Neutral
Formula: C15H17NO4
SMILES:   O1c2c(ccc(NC(OCCCC)=O)c2)C(=CC1=O)C
InChI:   InChI=1/C15H17NO4/c1-3-4-7-19-15(18)16-11-5-6-12-10(2)8-14(17)20-13(12)9-11/h5-6,8-9H,3-4,7H2,1-2H3,(H,16,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.1286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.304 g/mol  logS: -4.42451  SlogP: 3.3575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0144014  Sterimol/B1: 2.73202  Sterimol/B2: 2.93506  Sterimol/B3: 4.51725
  Sterimol/B4: 5.28963  Sterimol/L: 18.1033 
 
 Surface and Volume Properties
  Accessible surface: 537.846  Positive charged surface: 345.231  Negative charged surface: 192.615  Volume: 263.625
  Hydrophobic surface: 389.261  Hydrophilic surface: 148.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.