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NCID-ZINC01705730

 MMsINC code: MMs02334224
Type: Neutral
Formula: C10H9NO5
SMILES:   OC(=O)CCC(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C10H9NO5/c12-9(5-6-10(13)14)7-1-3-8(4-2-7)11(15)16/h1-4H,5-6H2,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.5641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.184 g/mol  logS: -2.2397  SlogP: 1.6423  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113235  Sterimol/B1: 2.37406  Sterimol/B2: 2.3764  Sterimol/B3: 2.53271
  Sterimol/B4: 5.2267  Sterimol/L: 14.9781 
 
 Surface and Volume Properties
  Accessible surface: 413.254  Positive charged surface: 194.903  Negative charged surface: 218.352  Volume: 191.25
  Hydrophobic surface: 200.583  Hydrophilic surface: 212.671
 
 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


MMs02334225
NCID-ZINC01705730