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NCID-ZINC01758075

MMsINC code: MMs02365773

Type: Neutral
Formula: C9H11NO2
SMILES:   OC(=O)c1c(cc(N)cc1C)C
InChI:   InChI=1/C9H11NO2/c1-5-3-7(10)4-6(2)8(5)9(11)12/h3-4H,10H2,1-2H3,(H,11,12)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=43.7127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.192 g/mol  logS: -2.023  SlogP: 1.58384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642897  Sterimol/B1: 2.24353  Sterimol/B2: 2.85418  Sterimol/B3: 2.88456
  Sterimol/B4: 7.277  Sterimol/L: 10.5656 
 
 Surface and Volume Properties
  Accessible surface: 356.263  Positive charged surface: 218.002  Negative charged surface: 138.261  Volume: 162.25
  Hydrophobic surface: 216.646  Hydrophilic surface: 139.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02365774
NCID-ZINC01758075