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ENAMINE-ZINC03213484

 MMsINC code: MMs01308411
Type: Neutral
Formula: C10H9NO5
SMILES:   O1c2cc(ccc2OC1)C(=O)NCC(O)=O
InChI:   InChI=1/C10H9NO5/c12-9(13)4-11-10(14)6-1-2-7-8(3-6)16-5-15-7/h1-3H,4-5H2,(H,11,14)(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.0592 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.184 g/mol  logS: -1.48195  SlogP: 0.2297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118522  Sterimol/B1: 2.27033  Sterimol/B2: 2.83281  Sterimol/B3: 3.10541
  Sterimol/B4: 4.93007  Sterimol/L: 15.0132 
 
 Surface and Volume Properties
  Accessible surface: 410.467  Positive charged surface: 251.951  Negative charged surface: 158.516  Volume: 188.625
  Hydrophobic surface: 205.788  Hydrophilic surface: 204.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01308412
ENAMINE-ZINC03213484