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AURORAFEINCHEMIE-ZINC03957442

 MMsINC code: MMs00458979
Type: Neutral
Formula: C10H13NO2
SMILES:   O(C(=O)c1ccc(nc1C)C)CC
InChI:   InChI=1/C10H13NO2/c1-4-13-10(12)9-6-5-7(2)11-8(9)3/h5-6H,4H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.0262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.219 g/mol  logS: -1.46246  SlogP: 1.87514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257404  Sterimol/B1: 2.47886  Sterimol/B2: 2.54633  Sterimol/B3: 2.9982
  Sterimol/B4: 5.68162  Sterimol/L: 13.3974 
 
 Surface and Volume Properties
  Accessible surface: 402.154  Positive charged surface: 280.502  Negative charged surface: 121.652  Volume: 184.25
  Hydrophobic surface: 345.49  Hydrophilic surface: 56.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.