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PUBCHEM-ZINC03631600

MMsINC code: MMs03027746

Type: Neutral
Formula: C8H9NO3
SMILES:   Oc1cccc(C(OC)=O)c1N
InChI:   InChI=1/C8H9NO3/c1-12-8(11)5-3-2-4-6(10)7(5)9/h2-4,10H,9H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=54.0359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 167.164 g/mol  logS: -1.12554  SlogP: 0.761  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017003  Sterimol/B1: 2.2993  Sterimol/B2: 2.43498  Sterimol/B3: 4.17935
  Sterimol/B4: 4.39857  Sterimol/L: 11.1042 
 
 Surface and Volume Properties
  Accessible surface: 345.177  Positive charged surface: 247.159  Negative charged surface: 98.018  Volume: 151.25
  Hydrophobic surface: 223.88  Hydrophilic surface: 121.297
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.