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PUBCHEM-ZINC05162134

 MMsINC code: MMs03217603
Type: Neutral
Formula: C9H9NO3
SMILES:   O1C2C1c1ncccc1C(O)C2O
InChI:   InChI=1/C9H9NO3/c11-6-4-2-1-3-10-5(4)8-9(13-8)7(6)12/h1-3,6-9,11-12H/t6-,7-,8-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.175 g/mol  logS: -0.26202  SlogP: 0.1204  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.156907  Sterimol/B1: 3.30427  Sterimol/B2: 3.38635  Sterimol/B3: 3.92871
  Sterimol/B4: 4.63966  Sterimol/L: 9.70109 
 
 Surface and Volume Properties
  Accessible surface: 341.311  Positive charged surface: 229.186  Negative charged surface: 112.125  Volume: 158
  Hydrophobic surface: 220.045  Hydrophilic surface: 121.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.