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CHEMBRIDGE-ZINC02833064

 MMsINC code: MMs00722274
Type: Tautomer
Formula: C17H17NO2
SMILES:   Oc1cc(C)c(N\C=C/C(=O)c2ccc(cc2)C)cc1
InChI:   InChI=1/C17H17NO2/c1-12-3-5-14(6-4-12)17(20)9-10-18-16-8-7-15(19)11-13(16)2/h3-11,18-19H,1-2H3/b10-9-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.8844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.328 g/mol  logS: -3.8256  SlogP: 3.81754  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00707663  Sterimol/B1: 2.49901  Sterimol/B2: 2.51751  Sterimol/B3: 4.05279
  Sterimol/B4: 4.30135  Sterimol/L: 17.7407 
 
 Surface and Volume Properties
  Accessible surface: 526.3  Positive charged surface: 293.837  Negative charged surface: 232.463  Volume: 269.875
  Hydrophobic surface: 450.525  Hydrophilic surface: 75.775
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00722273
CHEMBRIDGE-ZINC02833064