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NCID-ZINC00896001

 MMsINC code: MMs02217952
Type: Neutral
Formula: C8H7NO3
SMILES:   O1Cc2c(cnc(C)c2O)C1=O
InChI:   InChI=1/C8H7NO3/c1-4-7(10)6-3-12-8(11)5(6)2-9-4/h2,10H,3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.0994 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.148 g/mol  logS: -0.58231  SlogP: 1.03242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416697  Sterimol/B1: 2.32035  Sterimol/B2: 2.51777  Sterimol/B3: 3.94037
  Sterimol/B4: 4.16443  Sterimol/L: 10.1186 
 
 Surface and Volume Properties
  Accessible surface: 332.332  Positive charged surface: 224.84  Negative charged surface: 107.492  Volume: 144.25
  Hydrophobic surface: 191.137  Hydrophilic surface: 141.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.