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NCID-ZINC01611424

 MMsINC code: MMs02262072
Type: Neutral
Formula: C9H9NO4
SMILES:   O(CC(O)=O)c1cc(ccc1)C(=O)N
InChI:   InChI=1/C9H9NO4/c10-9(13)6-2-1-3-7(4-6)14-5-8(11)12/h1-4H,5H2,(H2,10,13)(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.4298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.174 g/mol  logS: -1.68322  SlogP: 0.2489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0068776  Sterimol/B1: 2.37404  Sterimol/B2: 2.37606  Sterimol/B3: 2.5615
  Sterimol/B4: 5.95391  Sterimol/L: 13.8532 
 
 Surface and Volume Properties
  Accessible surface: 382.088  Positive charged surface: 217.945  Negative charged surface: 164.143  Volume: 172.625
  Hydrophobic surface: 172.207  Hydrophilic surface: 209.881
 
 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


MMs02262073
NCID-ZINC01611424