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CHEMDIV-ZINC04529339

 MMsINC code: MMs00936656
Type: Neutral
Formula: C9H13NO5
SMILES:   O=C1CC(C)C(C[N+](=O)[O-])C1CC(O)=O
InChI:   InChI=1/C9H13NO5/c1-5-2-8(11)6(3-9(12)13)7(5)4-10(14)15/h5-7H,2-4H2,1H3,(H,12,13)/t5-,6+,7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.316 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.205 g/mol  logS: -1.14092  SlogP: 0.5791  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.164292  Sterimol/B1: 2.25832  Sterimol/B2: 3.29885  Sterimol/B3: 4.21319
  Sterimol/B4: 6.02751  Sterimol/L: 11.5477 
 
 Surface and Volume Properties
  Accessible surface: 383.744  Positive charged surface: 213.527  Negative charged surface: 170.217  Volume: 185.625
  Hydrophobic surface: 174.268  Hydrophilic surface: 209.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00936657
CHEMDIV-ZINC04529339