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NCID-ZINC04536393

 MMsINC code: MMs02390328
Type: Neutral
Formula: C8H7NO3
SMILES:   O1c2c(NC1=O)cc(OC)cc2
InChI:   InChI=1/C8H7NO3/c1-11-5-2-3-7-6(4-5)9-8(10)12-7/h2-4H,1H3,(H,9,10)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.3848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.148 g/mol  logS: -2.21274  SlogP: 1.6195  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126307  Sterimol/B1: 2.37389  Sterimol/B2: 2.3765  Sterimol/B3: 3.42725
  Sterimol/B4: 4.48015  Sterimol/L: 12.2002 
 
 Surface and Volume Properties
  Accessible surface: 334.049  Positive charged surface: 218.656  Negative charged surface: 115.394  Volume: 145.5
  Hydrophobic surface: 214.961  Hydrophilic surface: 119.088
 
 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.