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PUBCHEM-ZINC02000224

MMsINC code: MMs02842554

Type: Neutral
Formula: C16H17NO3
SMILES:   O(CCO)c1cc(ccc1C(=O)NC)-c1ccccc1
InChI:   InChI=1/C16H17NO3/c1-17-16(19)14-8-7-13(11-15(14)20-10-9-18)12-5-3-2-4-6-12/h2-8,11,18H,9-10H2,1H3,(H,17,19)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=88.0395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.316 g/mol  logS: -3.80523  SlogP: 2.0843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.015582  Sterimol/B1: 2.51072  Sterimol/B2: 2.54838  Sterimol/B3: 2.81089
  Sterimol/B4: 8.80217  Sterimol/L: 14.9502 
 
 Surface and Volume Properties
  Accessible surface: 531.461  Positive charged surface: 351.923  Negative charged surface: 167.597  Volume: 270.375
  Hydrophobic surface: 436.941  Hydrophilic surface: 94.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.