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ASINEX-ZINC06678015

 MMsINC code: MMs00442398
Type: Neutral
Formula: C10H15NO2
SMILES:   O(C(COC)C)c1ccc(N)cc1
InChI:   InChI=1/C10H15NO2/c1-8(7-12-2)13-10-5-3-9(11)4-6-10/h3-6,8H,7,11H2,1-2H3/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 181.235 g/mol  logS: -1.62599  SlogP: 1.6825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492535  Sterimol/B1: 2.28958  Sterimol/B2: 2.35742  Sterimol/B3: 3.98029
  Sterimol/B4: 5.47819  Sterimol/L: 13.703 
 
 Surface and Volume Properties
  Accessible surface: 418.242  Positive charged surface: 318.394  Negative charged surface: 99.8479  Volume: 189.25
  Hydrophobic surface: 328.496  Hydrophilic surface: 89.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.