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ENAMINE-ZINC03369672

 MMsINC code: MMs01400980
Type: Neutral
Formula: C9H9NO7
SMILES:   o1c(ccc1[N+](=O)[O-])C(C(OC)=O)C(OC)=O
InChI:   InChI=1/C9H9NO7/c1-15-8(11)7(9(12)16-2)5-3-4-6(17-5)10(13)14/h3-4,7H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.0255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.171 g/mol  logS: -2.96387  SlogP: 0.6174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195185  Sterimol/B1: 2.4085  Sterimol/B2: 4.08055  Sterimol/B3: 4.44004
  Sterimol/B4: 8.07358  Sterimol/L: 12.8316 
 
 Surface and Volume Properties
  Accessible surface: 443.672  Positive charged surface: 266.992  Negative charged surface: 176.679  Volume: 196.125
  Hydrophobic surface: 270.992  Hydrophilic surface: 172.68
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.