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SIAL-ZINC01320158

 MMsINC code: MMs03913777
Type: Neutral
Formula: C9H9NO3
SMILES:   O=C1N(O)C(=O)C2C1C1CC2C=C1
InChI:   InChI=1/C9H9NO3/c11-8-6-4-1-2-5(3-4)7(6)9(12)10(8)13/h1-2,4-7,13H,3H2/t4-,5+,6-,7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.1039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.175 g/mol  logS: -0.44729  SlogP: 0.1827  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.395676  Sterimol/B1: 3.37177  Sterimol/B2: 3.60193  Sterimol/B3: 3.9037
  Sterimol/B4: 4.39373  Sterimol/L: 9.49798 
 
 Surface and Volume Properties
  Accessible surface: 333.687  Positive charged surface: 207.245  Negative charged surface: 126.442  Volume: 155.25
  Hydrophobic surface: 181.804  Hydrophilic surface: 151.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.