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ACROSORGANICS-ZINC00120249

 MMsINC code: MMs00004258
Type: Neutral
Formula: C8H9NO3
SMILES:   Oc1c(C=O)c(cnc1C)CO
InChI:   InChI=1/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.1977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.164 g/mol  logS: 0.14469  SlogP: 0.66682  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0324328  Sterimol/B1: 2.43089  Sterimol/B2: 2.51538  Sterimol/B3: 3.04949
  Sterimol/B4: 5.76928  Sterimol/L: 10.555 
 
 Surface and Volume Properties
  Accessible surface: 342.975  Positive charged surface: 249.272  Negative charged surface: 93.703  Volume: 152.875
  Hydrophobic surface: 187.609  Hydrophilic surface: 155.366
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.