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PUBCHEM-ZINC04878606

 MMsINC code: MMs03181261
Type: Neutral
Formula: C15H17NO
SMILES:   Oc1ccc(cc1)\C=C/1\N=C(C)C(CC)=C\1C
InChI:   InChI=1/C15H17NO/c1-4-14-10(2)15(16-11(14)3)9-12-5-7-13(17)8-6-12/h5-9,17H,4H2,1-3H3/b15-9-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.1939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.307 g/mol  logS: -3.20512  SlogP: 3.9341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405903  Sterimol/B1: 2.15274  Sterimol/B2: 3.69795  Sterimol/B3: 4.394
  Sterimol/B4: 4.77497  Sterimol/L: 14.611 
 
 Surface and Volume Properties
  Accessible surface: 473.569  Positive charged surface: 295.357  Negative charged surface: 178.212  Volume: 241
  Hydrophobic surface: 390.663  Hydrophilic surface: 82.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules


MMs03181262
PUBCHEM-ZINC04878606