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CHEMBLOCK-ZINC04343293

 MMsINC code: MMs00547949
Type: Neutral
Formula: C9H9NO6
SMILES:   O(C)c1cc(OC)cc([N+](=O)[O-])c1C(O)=O
InChI:   InChI=1/C9H9NO6/c1-15-5-3-6(10(13)14)8(9(11)12)7(4-5)16-2/h3-4H,1-2H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.8958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.172 g/mol  logS: -2.24527  SlogP: 1.3102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458632  Sterimol/B1: 2.65409  Sterimol/B2: 3.08563  Sterimol/B3: 4.12779
  Sterimol/B4: 5.93466  Sterimol/L: 11.1127 
 
 Surface and Volume Properties
  Accessible surface: 408.986  Positive charged surface: 254.228  Negative charged surface: 154.758  Volume: 184.375
  Hydrophobic surface: 236.978  Hydrophilic surface: 172.008
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00547950
CHEMBLOCK-ZINC04343293