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ENAMINE-ZINC00155095

 MMsINC code: MMs01225786
Type: Neutral
Formula: C8H9NO4
SMILES:   o1cccc1C(=O)NCC(OC)=O
InChI:   InChI=1/C8H9NO4/c1-12-7(10)5-9-8(11)6-3-2-4-13-6/h2-4H,5H2,1H3,(H,9,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.2897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.163 g/mol  logS: -1.69075  SlogP: 0.1824  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0122669  Sterimol/B1: 2.3752  Sterimol/B2: 2.376  Sterimol/B3: 3.43755
  Sterimol/B4: 4.40931  Sterimol/L: 14.3495 
 
 Surface and Volume Properties
  Accessible surface: 388.75  Positive charged surface: 244.396  Negative charged surface: 144.354  Volume: 163.625
  Hydrophobic surface: 277.999  Hydrophilic surface: 110.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.