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PUBCHEM-ZINC05328673

 MMsINC code: MMs03240733
Type: Neutral
Formula: C10H15NO2
SMILES:   OC(CO)c1ccc(N(C)C)cc1
InChI:   InChI=1/C10H15NO2/c1-11(2)9-5-3-8(4-6-9)10(13)7-12/h3-6,10,12-13H,7H2,1-2H3/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.235 g/mol  logS: -0.88077  SlogP: 0.8738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06024  Sterimol/B1: 2.51295  Sterimol/B2: 2.7067  Sterimol/B3: 3.29652
  Sterimol/B4: 4.80237  Sterimol/L: 12.7049 
 
 Surface and Volume Properties
  Accessible surface: 400.158  Positive charged surface: 303.795  Negative charged surface: 96.3634  Volume: 187
  Hydrophobic surface: 304.836  Hydrophilic surface: 95.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.