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PUBCHEM-ZINC02002619

 MMsINC code: MMs02844418
Type: Neutral
Formula: C15H22N2O3
SMILES:   O(C)c1cc(NC(OCCN2CCCCC2)=O)ccc1
InChI:   InChI=1/C15H22N2O3/c1-19-14-7-5-6-13(12-14)16-15(18)20-11-10-17-8-3-2-4-9-17/h5-7,12H,2-4,8-11H2,1H3,(H,16,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.352 g/mol  logS: -2.36621  SlogP: 2.7296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.073927  Sterimol/B1: 2.49009  Sterimol/B2: 3.85581  Sterimol/B3: 3.93895
  Sterimol/B4: 6.45596  Sterimol/L: 16.1129 
 
 Surface and Volume Properties
  Accessible surface: 557.45  Positive charged surface: 436.514  Negative charged surface: 120.936  Volume: 277
  Hydrophobic surface: 488.58  Hydrophilic surface: 68.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02844419
PUBCHEM-ZINC02002619