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PUBCHEM-ZINC02182500

 MMsINC code: MMs02882504
Type: Neutral
Formula: C14H17NO7
SMILES:   O(C)c1cc(C(=O)CCC(OCC)=O)c([N+](=O)[O-])cc1OC
InChI:   InChI=1/C14H17NO7/c1-4-22-14(17)6-5-11(16)9-7-12(20-2)13(21-3)8-10(9)15(18)19/h7-8H,4-6H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.29 g/mol  logS: -3.08  SlogP: 2.138  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0399153  Sterimol/B1: 2.95592  Sterimol/B2: 4.10719  Sterimol/B3: 5.37194
  Sterimol/B4: 5.63819  Sterimol/L: 17.8643 
 
 Surface and Volume Properties
  Accessible surface: 558.936  Positive charged surface: 380.027  Negative charged surface: 178.908  Volume: 275.5
  Hydrophobic surface: 388.805  Hydrophilic surface: 170.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.