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ASINEX-ZINC00345355

 MMsINC code: MMs00121723
Type: Neutral
Formula: C10H9NO5
SMILES:   OC(=O)CCC(=O)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C10H9NO5/c12-9(4-5-10(13)14)7-2-1-3-8(6-7)11(15)16/h1-3,6H,4-5H2,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7573 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: 0.0118263  Sterimol/B1: 2.37366  Sterimol/B2: 2.37707  Sterimol/B3: 2.55945
  Sterimol/B4: 6.06004  Sterimol/L: 14.8491 
 
 Surface and Volume Properties
  Accessible surface: 413.49  Positive charged surface: 192.837  Negative charged surface: 220.654  Volume: 191.625
  Hydrophobic surface: 200.95  Hydrophilic surface: 212.54
 
 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


MMs00121724
ASINEX-ZINC00345355