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APOLLO-ZINC00134405

MMsINC code: MMs00043405

Type: Neutral
Formula: C10H15NO3
SMILES:   O(CC(O)CN)c1ccc(OC)cc1
InChI:   InChI=1/C10H15NO3/c1-13-9-2-4-10(5-3-9)14-7-8(12)6-11/h2-5,8,12H,6-7,11H2,1H3/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=61.1386 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.234 g/mol  logS: -0.97446  SlogP: 0.3936  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317862  Sterimol/B1: 2.03664  Sterimol/B2: 2.51174  Sterimol/B3: 3.23565
  Sterimol/B4: 5.59308  Sterimol/L: 15.0592 
 
 Surface and Volume Properties
  Accessible surface: 431.671  Positive charged surface: 322.228  Negative charged surface: 109.443  Volume: 194.625
  Hydrophobic surface: 306.633  Hydrophilic surface: 125.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00043406
APOLLO-ZINC00134405