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PUBCHEM-ZINC05763240

MMsINC code: MMs03376533

Type: Neutral
Formula: C16H17NO2
SMILES:   OC(=O)Cc1cc(ccc1)-c1cc(ccc1)CCN
InChI:   InChI=1/C16H17NO2/c17-8-7-12-3-1-5-14(9-12)15-6-2-4-13(10-15)11-16(18)19/h1-6,9-10H,7-8,11,17H2,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=61.9328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.317 g/mol  logS: -3.56852  SlogP: 2.48184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559182  Sterimol/B1: 2.14148  Sterimol/B2: 2.56463  Sterimol/B3: 4.13645
  Sterimol/B4: 7.58203  Sterimol/L: 15.8688 
 
 Surface and Volume Properties
  Accessible surface: 512.263  Positive charged surface: 314.425  Negative charged surface: 186.767  Volume: 259.625
  Hydrophobic surface: 350.44  Hydrophilic surface: 161.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.