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MMsINC code: MMs01073870

Type: Neutral
Formula: C₁₉H₁₇NO₄

SMILES:

O(Cc1ccccc1C#N)c1ccc(cc1OCC)\C=C\C(O)=O

InChI:

InChI=1/C19H17NO4/c1-2-23-18-11-14(8-10-19(21)22)7-9-17(18)24-13-16-6-4-3-5-15(16)12-20/h3-11H,2,13H2,1H3,(H,21,22)/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1513 kcal/mol

Physical Properties
Molecular Weight: 323.348 g/mol	logS: -4.4069	SlogP: 3.90018	Reactive groups: 0

Topological Properties
Globularity: 0.00731572	Sterimol/B1: 2.35576	Sterimol/B2: 2.37667	Sterimol/B3: 2.37768
Sterimol/B4: 11.0462	Sterimol/L: 17.9217

Surface and Volume Properties
Accessible surface: 603.008	Positive charged surface: 335.492	Negative charged surface: 267.516	Volume: 314.25
Hydrophobic surface: 402.358	Hydrophilic surface: 200.65

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

MMs01073871
CHEMSTAR-ZINC00233428