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PUBCHEM-ZINC06056763

 MMsINC code: MMs03516802
Type: Neutral
Formula: C15H17NO3
SMILES:   O(C)c1cc(ccc1O)\C=C(\C(=O)C(C)(C)C)/C#N
InChI:   InChI=1/C15H17NO3/c1-15(2,3)14(18)11(9-16)7-10-5-6-12(17)13(8-10)19-4/h5-8,17H,1-4H3/b11-7-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.305 g/mol  logS: -2.88367  SlogP: 2.92298  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.148532  Sterimol/B1: 2.46064  Sterimol/B2: 3.745  Sterimol/B3: 5.11815
  Sterimol/B4: 6.12613  Sterimol/L: 12.8301 
 
 Surface and Volume Properties
  Accessible surface: 470.232  Positive charged surface: 294.646  Negative charged surface: 175.587  Volume: 256.75
  Hydrophobic surface: 297.042  Hydrophilic surface: 173.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.