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MMsINC code: MMs03681160

Type: Neutral
Formula: C₂₂H₁₇NO₃

SMILES:

O(CC)c1c2c(cccc2)c(cc1)\C=C(\C#N)/c1ccc(cc1)C(O)=O

InChI:

InChI=1/C22H17NO3/c1-2-26-21-12-11-17(19-5-3-4-6-20(19)21)13-18(14-23)15-7-9-16(10-8-15)22(24)25/h3-13H,2H2,1H3,(H,24,25)/b18-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.71 kcal/mol

Physical Properties
Molecular Weight: 343.382 g/mol	logS: -6.24399	SlogP: 5.00088	Reactive groups: 0

Topological Properties
Globularity: 0.166076	Sterimol/B1: 2.42773	Sterimol/B2: 3.00947	Sterimol/B3: 4.68554
Sterimol/B4: 10.459	Sterimol/L: 12.9509

Surface and Volume Properties
Accessible surface: 603.548	Positive charged surface: 344.334	Negative charged surface: 251.128	Volume: 332.875
Hydrophobic surface: 409.203	Hydrophilic surface: 194.345

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03681161
PUBCHEM-ZINC06351154