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NCID-ZINC01705010

 MMsINC code: MMs02333657
Type: Neutral
Formula: C10H9NO5
SMILES:   OC(=O)C(=O)Cc1ccc(cc1[N+](=O)[O-])C
InChI:   InChI=1/C10H9NO5/c1-6-2-3-7(5-9(12)10(13)14)8(4-6)11(15)16/h2-4H,5H2,1H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.184 g/mol  logS: -3.01125  SlogP: 1.09939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784121  Sterimol/B1: 2.73363  Sterimol/B2: 3.47907  Sterimol/B3: 3.61566
  Sterimol/B4: 5.27468  Sterimol/L: 12.9131 
 
 Surface and Volume Properties
  Accessible surface: 405.606  Positive charged surface: 194.966  Negative charged surface: 210.639  Volume: 190.75
  Hydrophobic surface: 211.172  Hydrophilic surface: 194.434
 
 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


MMs02333658
NCID-ZINC01705010