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PUBCHEM-ZINC02571282

 MMsINC code: MMs02902850
Type: Neutral
Formula: C9H13NO3
SMILES:   O(CC)c1cc(OCC)c[n+]([O-])c1
InChI:   InChI=1/C9H13NO3/c1-3-12-8-5-9(13-4-2)7-10(11)6-8/h5-7H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.2765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.207 g/mol  logS: -1.21521  SlogP: 1.1174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0207757  Sterimol/B1: 2.37504  Sterimol/B2: 2.37701  Sterimol/B3: 2.5228
  Sterimol/B4: 6.00887  Sterimol/L: 14.3714 
 
 Surface and Volume Properties
  Accessible surface: 407.435  Positive charged surface: 253.118  Negative charged surface: 154.317  Volume: 179.75
  Hydrophobic surface: 302.28  Hydrophilic surface: 105.155
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.