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APOLLO-ZINC01605127

 MMsINC code: MMs00049591
Type: Neutral
Formula: C9H9NO5
SMILES:   O(CCC(O)=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C9H9NO5/c11-9(12)5-6-15-8-3-1-7(2-4-8)10(13)14/h1-4H,5-6H2,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.3849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.173 g/mol  logS: -2.10325  SlogP: 1.4483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0120499  Sterimol/B1: 2.37458  Sterimol/B2: 2.37666  Sterimol/B3: 2.96005
  Sterimol/B4: 4.8238  Sterimol/L: 14.7461 
 
 Surface and Volume Properties
  Accessible surface: 406.141  Positive charged surface: 199.476  Negative charged surface: 206.665  Volume: 179
  Hydrophobic surface: 218.633  Hydrophilic surface: 187.508
 
 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


MMs00049592
APOLLO-ZINC01605127