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CHEMBRIDGE-ZINC02566620

 MMsINC code: MMs00712348
Type: Neutral
Formula: C11H14N2O3
SMILES:   OC(=O)c1ccc(NC(=O)NCCC)cc1
InChI:   InChI=1/C11H14N2O3/c1-2-7-12-11(16)13-9-5-3-8(4-6-9)10(14)15/h3-6H,2,7H2,1H3,(H,14,15)(H2,12,13,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.9021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.244 g/mol  logS: -1.92657  SlogP: 1.9163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016713  Sterimol/B1: 2.55846  Sterimol/B2: 2.85932  Sterimol/B3: 2.96092
  Sterimol/B4: 4.85349  Sterimol/L: 16.2549 
 
 Surface and Volume Properties
  Accessible surface: 455.113  Positive charged surface: 298.652  Negative charged surface: 156.461  Volume: 211.75
  Hydrophobic surface: 269.553  Hydrophilic surface: 185.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs00712349
CHEMBRIDGE-ZINC02566620