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CHEMSTAR-ZINC00394086

 MMsINC code: MMs01074965
Type: Neutral
Formula: C9H9NO4
SMILES:   Oc1cc(NC(=O)C)ccc1C(O)=O
InChI:   InChI=1/C9H9NO4/c1-5(11)10-6-2-3-7(9(13)14)8(12)4-6/h2-4,12H,1H3,(H,10,11)(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.174 g/mol  logS: -1.20178  SlogP: 1.0488  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178371  Sterimol/B1: 2.41377  Sterimol/B2: 2.5538  Sterimol/B3: 3.5118
  Sterimol/B4: 4.17767  Sterimol/L: 12.6812 
 
 Surface and Volume Properties
  Accessible surface: 380.669  Positive charged surface: 230.471  Negative charged surface: 150.198  Volume: 170.875
  Hydrophobic surface: 195.11  Hydrophilic surface: 185.559
 
 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


MMs01074966
CHEMSTAR-ZINC00394086