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CHEMSTAR-ZINC01510070

MMsINC code: MMs01078778

Type: Neutral
Formula: C16H17NO2
SMILES:   OC(C(NC(=O)C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C16H17NO2/c1-12(18)17-15(13-8-4-2-5-9-13)16(19)14-10-6-3-7-11-14/h2-11,15-16,19H,1H3,(H,17,18)/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=72.3588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.317 g/mol  logS: -3.10373  SlogP: 2.7884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157758  Sterimol/B1: 1.98185  Sterimol/B2: 3.1029  Sterimol/B3: 4.63894
  Sterimol/B4: 7.6204  Sterimol/L: 14.254 
 
 Surface and Volume Properties
  Accessible surface: 488.558  Positive charged surface: 272.252  Negative charged surface: 216.307  Volume: 259.75
  Hydrophobic surface: 428.418  Hydrophilic surface: 60.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.