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ALFAAESAR-ZINC01529372

MMsINC code: MMs00021250

Type: Neutral
Formula: C10H7NO3
SMILES:   O=C1c2c(N(C(=O)C)C1=O)cccc2
InChI:   InChI=1/C10H7NO3/c1-6(12)11-8-5-3-2-4-7(8)9(13)10(11)14/h2-5H,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=50.3097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.17 g/mol  logS: -2.3294  SlogP: 0.7624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0122096  Sterimol/B1: 2.37483  Sterimol/B2: 2.37528  Sterimol/B3: 3.41652
  Sterimol/B4: 5.46684  Sterimol/L: 11.2562 
 
 Surface and Volume Properties
  Accessible surface: 351.88  Positive charged surface: 179.652  Negative charged surface: 172.228  Volume: 166.75
  Hydrophobic surface: 230.738  Hydrophilic surface: 121.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.