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AURORAFEINCHEMIE-ZINC01569529

MMsINC code: MMs00448554

Type: Neutral
Formula: C11H14N2O3
SMILES:   OC(=O)C(NC(=O)CN)Cc1ccccc1
InChI:   InChI=1/C11H14N2O3/c12-7-10(14)13-9(11(15)16)6-8-4-2-1-3-5-8/h1-5,9H,6-7,12H2,(H,13,14)(H,15,16)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=58.0784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.244 g/mol  logS: -1.27968  SlogP: -0.24283  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166813  Sterimol/B1: 2.638  Sterimol/B2: 3.14436  Sterimol/B3: 3.68207
  Sterimol/B4: 7.56811  Sterimol/L: 11.2918 
 
 Surface and Volume Properties
  Accessible surface: 440.326  Positive charged surface: 275.671  Negative charged surface: 164.655  Volume: 210.625
  Hydrophobic surface: 255.73  Hydrophilic surface: 184.596
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.