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ENAMINE-ZINC02643726

MMsINC code: MMs01270588

Type: Neutral
Formula: C9H8NO3-
SMILES:   O(\N=C\c1ccc(cc1)C(=O)[O-])C
InChI:   InChI=1/C9H9NO3/c1-13-10-6-7-2-4-8(5-3-7)9(11)12/h2-6H,1H3,(H,11,12)/p-1/b10-6+

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=37.0926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.167 g/mol  logS: -1.84839  SlogP: 0.0304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00757485  Sterimol/B1: 2.38206  Sterimol/B2: 2.38296  Sterimol/B3: 3.36386
  Sterimol/B4: 4.37368  Sterimol/L: 13.9365 
 
 Surface and Volume Properties
  Accessible surface: 379.843  Positive charged surface: 224.521  Negative charged surface: 155.322  Volume: 167.375
  Hydrophobic surface: 254.559  Hydrophilic surface: 125.284
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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


MMs01270590
ENAMINE-ZINC02643726


MMs01270591
ENAMINE-ZINC02643726


MMs01270589
ENAMINE-ZINC02643726