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CHEMBLOCK-ZINC00507777

 MMsINC code: MMs00504972
Type: Neutral
Formula: C9H7NO4
SMILES:   O1c2c(N(C(OC)=O)C1=O)cccc2
InChI:   InChI=1/C9H7NO4/c1-13-8(11)10-6-4-2-3-5-7(6)14-9(10)12/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.7814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.158 g/mol  logS: -2.5205  SlogP: 1.7718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00944692  Sterimol/B1: 2.37394  Sterimol/B2: 2.37605  Sterimol/B3: 3.56417
  Sterimol/B4: 4.78249  Sterimol/L: 12.4829 
 
 Surface and Volume Properties
  Accessible surface: 365.048  Positive charged surface: 227.965  Negative charged surface: 137.083  Volume: 165.875
  Hydrophobic surface: 260.571  Hydrophilic surface: 104.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.