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MDPI-ZINC01643771

 MMsINC code: MMs02175884
Type: Neutral
Formula: C11H13NO4
SMILES:   OC(=O)c1c(C)c(C)c([N+](=O)[O-])c(C)c1C
InChI:   InChI=1/C11H13NO4/c1-5-7(3)10(12(15)16)8(4)6(2)9(5)11(13)14/h1-4H3,(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.228 g/mol  logS: -3.41329  SlogP: 2.52668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887528  Sterimol/B1: 2.24338  Sterimol/B2: 2.87225  Sterimol/B3: 3.08453
  Sterimol/B4: 7.27197  Sterimol/L: 11.1772 
 
 Surface and Volume Properties
  Accessible surface: 406.788  Positive charged surface: 197.458  Negative charged surface: 209.33  Volume: 203.5
  Hydrophobic surface: 258.581  Hydrophilic surface: 148.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02175885
MDPI-ZINC01643771