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PUBCHEM-ZINC05187644

 MMsINC code: MMs03221658
Type: Neutral
Formula: C7H9NO2
SMILES:   OC1C=CC=C(C=O)C1N
InChI:   InChI=1/C7H9NO2/c8-7-5(4-9)2-1-3-6(7)10/h1-4,6-7,10H,8H2/t6-,7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.0913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 139.154 g/mol  logS: -0.28198  SlogP: -0.6303  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.364162  Sterimol/B1: 2.36961  Sterimol/B2: 2.71406  Sterimol/B3: 4.25643
  Sterimol/B4: 5.13996  Sterimol/L: 8.91654 
 
 Surface and Volume Properties
  Accessible surface: 311.768  Positive charged surface: 213.281  Negative charged surface: 98.487  Volume: 133.875
  Hydrophobic surface: 142.437  Hydrophilic surface: 169.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.