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ENAMINE-ZINC03329288

 MMsINC code: MMs01375560
Type: Neutral
Formula: C9H7NO7
SMILES:   O1CCC(OC(=O)c2oc([N+](=O)[O-])cc2)C1=O
InChI:   InChI=1/C9H7NO7/c11-8-6(3-4-15-8)17-9(12)5-1-2-7(16-5)10(13)14/h1-2,6H,3-4H2/t6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.155 g/mol  logS: -3.37845  SlogP: 0.6601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499241  Sterimol/B1: 2.55489  Sterimol/B2: 3.06993  Sterimol/B3: 3.89455
  Sterimol/B4: 6.13597  Sterimol/L: 13.8726 
 
 Surface and Volume Properties
  Accessible surface: 422.495  Positive charged surface: 204.215  Negative charged surface: 218.28  Volume: 185.625
  Hydrophobic surface: 208.287  Hydrophilic surface: 214.208
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.