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PUBCHEM-ZINC06482093

MMsINC code: MMs03758465

Type: Neutral
Formula: C17H17NO2
SMILES:   O(C(=O)C(\N=C\c1ccccc1)(C)c1ccccc1)C
InChI:   InChI=1/C17H17NO2/c1-17(16(19)20-2,15-11-7-4-8-12-15)18-13-14-9-5-3-6-10-14/h3-13H,1-2H3/b18-13+/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=94.9109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.328 g/mol  logS: -3.98904  SlogP: 3.5054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180251  Sterimol/B1: 2.04485  Sterimol/B2: 4.63176  Sterimol/B3: 5.26447
  Sterimol/B4: 6.64978  Sterimol/L: 14.3363 
 
 Surface and Volume Properties
  Accessible surface: 528.706  Positive charged surface: 322.046  Negative charged surface: 206.66  Volume: 275.125
  Hydrophobic surface: 484.587  Hydrophilic surface: 44.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.