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ALFAAESAR-ZINC02545270

 MMsINC code: MMs00023509
Type: Neutral
Formula: C9H9NO4
SMILES:   OC(=O)c1cc(cnc1C(O)=O)CC
InChI:   InChI=1/C9H9NO4/c1-2-5-3-6(8(11)12)7(9(13)14)10-4-5/h3-4H,2H2,1H3,(H,11,12)(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.174 g/mol  logS: -0.89415  SlogP: 1.04037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790933  Sterimol/B1: 2.07793  Sterimol/B2: 3.6025  Sterimol/B3: 3.91174
  Sterimol/B4: 4.78343  Sterimol/L: 11.4949 
 
 Surface and Volume Properties
  Accessible surface: 382.276  Positive charged surface: 238.106  Negative charged surface: 144.169  Volume: 171.125
  Hydrophobic surface: 162.16  Hydrophilic surface: 220.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00023510
ALFAAESAR-ZINC02545270