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ACROSORGANICS-ZINC01693948

 MMsINC code: MMs00011234
Type: Neutral
Formula: C8H5NO6
SMILES:   OC(=O)c1cc(cc([N+](=O)[O-])c1)C(O)=O
InChI:   InChI=1/C8H5NO6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.2389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.129 g/mol  logS: -2.11391  SlogP: 0.9912  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.04686e-07  Sterimol/B1: 2.09715  Sterimol/B2: 2.098  Sterimol/B3: 2.99446
  Sterimol/B4: 6.68422  Sterimol/L: 11.5417 
 
 Surface and Volume Properties
  Accessible surface: 366.05  Positive charged surface: 152.528  Negative charged surface: 213.522  Volume: 159.5
  Hydrophobic surface: 91.2809  Hydrophilic surface: 274.7691
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00011235
ACROSORGANICS-ZINC01693948