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ENAMINE-ZINC04206454

 MMsINC code: MMs01534225
Type: Neutral
Formula: C9H9NO4
SMILES:   O(C)c1ccc(NC(=O)C(O)=O)cc1
InChI:   InChI=1/C9H9NO4/c1-14-7-4-2-6(3-5-7)10-8(11)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1812 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.174 g/mol  logS: -1.63319  SlogP: 0.7183  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174331  Sterimol/B1: 2.42668  Sterimol/B2: 2.59358  Sterimol/B3: 3.64753
  Sterimol/B4: 4.09894  Sterimol/L: 14.3358 
 
 Surface and Volume Properties
  Accessible surface: 385.733  Positive charged surface: 240.578  Negative charged surface: 145.155  Volume: 170.75
  Hydrophobic surface: 221.816  Hydrophilic surface: 163.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01534226
ENAMINE-ZINC04206454