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ACROSORGANICS-ZINC03833955

 MMsINC code: MMs00015219
Type: Neutral
Formula: C9H8N2O5
SMILES:   OC(=O)c1cc([N+](=O)[O-])c(NC(=O)C)cc1
InChI:   InChI=1/C9H8N2O5/c1-5(12)10-7-3-2-6(9(13)14)4-8(7)11(15)16/h2-4H,1H3,(H,10,12)(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.172 g/mol  logS: -2.35396  SlogP: 1.2514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171794  Sterimol/B1: 2.27  Sterimol/B2: 2.55012  Sterimol/B3: 3.08881
  Sterimol/B4: 6.00789  Sterimol/L: 12.7316 
 
 Surface and Volume Properties
  Accessible surface: 396.309  Positive charged surface: 195.09  Negative charged surface: 201.219  Volume: 182.625
  Hydrophobic surface: 182.93  Hydrophilic surface: 213.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00015220
ACROSORGANICS-ZINC03833955