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PUBCHEM-ZINC05933319

 MMsINC code: MMs03451222
Type: Neutral
Formula: C9H13NO3
SMILES:   O(CC(O)CO)c1ccc(N)cc1
InChI:   InChI=1/C9H13NO3/c10-7-1-3-9(4-2-7)13-6-8(12)5-11/h1-4,8,11-12H,5-6,10H2/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.207 g/mol  logS: -0.75106  SlogP: 0.0008  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324594  Sterimol/B1: 2.39393  Sterimol/B2: 2.92825  Sterimol/B3: 3.29025
  Sterimol/B4: 4.82332  Sterimol/L: 14.0645 
 
 Surface and Volume Properties
  Accessible surface: 402.988  Positive charged surface: 279.099  Negative charged surface: 123.889  Volume: 176.75
  Hydrophobic surface: 236.074  Hydrophilic surface: 166.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.