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NANOSIN-ZINC04754038

 MMsINC code: MMs02212174
Type: Neutral
Formula: C8H7NO5
SMILES:   Oc1c(cc([N+](=O)[O-])cc1C=O)CO
InChI:   InChI=1/C8H7NO5/c10-3-5-1-7(9(13)14)2-6(4-11)8(5)12/h1-3,11-12H,4H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.146 g/mol  logS: -1.59029  SlogP: 0.8716  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0238315  Sterimol/B1: 2.28834  Sterimol/B2: 2.4607  Sterimol/B3: 4.37811
  Sterimol/B4: 5.73516  Sterimol/L: 10.613 
 
 Surface and Volume Properties
  Accessible surface: 361.808  Positive charged surface: 190.798  Negative charged surface: 171.01  Volume: 159.5
  Hydrophobic surface: 124.666  Hydrophilic surface: 237.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.