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CHEMBLOCK-ZINC02024038

 MMsINC code: MMs00529174
Type: Neutral
Formula: C10H13NO6
SMILES:   O(CCO)c1cc([N+](=O)[O-])ccc1OCCO
InChI:   InChI=1/C10H13NO6/c12-3-5-16-9-2-1-8(11(14)15)7-10(9)17-6-4-13/h1-2,7,12-13H,3-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.5959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.215 g/mol  logS: -1.87079  SlogP: 0.337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477707  Sterimol/B1: 2.77591  Sterimol/B2: 2.90325  Sterimol/B3: 3.42244
  Sterimol/B4: 8.8565  Sterimol/L: 12.1717 
 
 Surface and Volume Properties
  Accessible surface: 469.717  Positive charged surface: 305.366  Negative charged surface: 164.35  Volume: 208.75
  Hydrophobic surface: 274.265  Hydrophilic surface: 195.452
 
 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: no related molecules available.