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MMsINC code: MMs00734755

Type: Neutral
Formula: C₁₇H₁₅NO₄

SMILES:

O(Cc1ccc(cc1)C(O)=O)c1ccc(cc1OCC)C#N

InChI:

InChI=1/C17H15NO4/c1-2-21-16-9-13(10-18)5-8-15(16)22-11-12-3-6-14(7-4-12)17(19)20/h3-9H,2,11H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.7682 kcal/mol

Physical Properties
Molecular Weight: 297.31 g/mol	logS: -3.90108	SlogP: 3.50058	Reactive groups: 0

Topological Properties
Globularity: 0.0591513	Sterimol/B1: 2.21584	Sterimol/B2: 3.59406	Sterimol/B3: 3.70603
Sterimol/B4: 8.90139	Sterimol/L: 17.5268

Surface and Volume Properties
Accessible surface: 571.918	Positive charged surface: 336.889	Negative charged surface: 235.029	Volume: 282.25
Hydrophobic surface: 357.049	Hydrophilic surface: 214.869

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs00734756
CHEMBRIDGE-ZINC02883186