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PUBCHEM-ZINC04655696

MMsINC code: MMs03147782

Type: Neutral
Formula: C12H19NO2
SMILES:   O(C(C(NCCO)C)c1ccccc1)C
InChI:   InChI=1/C12H19NO2/c1-10(13-8-9-14)12(15-2)11-6-4-3-5-7-11/h3-7,10,12-14H,8-9H2,1-2H3/t10-,12+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=67.3916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.289 g/mol  logS: -1.39269  SlogP: 1.44  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271946  Sterimol/B1: 2.04967  Sterimol/B2: 4.46718  Sterimol/B3: 5.39865
  Sterimol/B4: 6.32284  Sterimol/L: 11.0277 
 
 Surface and Volume Properties
  Accessible surface: 449.372  Positive charged surface: 338.341  Negative charged surface: 111.031  Volume: 224.625
  Hydrophobic surface: 375.31  Hydrophilic surface: 74.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03147783
PUBCHEM-ZINC04655696