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MMsINC code: MMs02689275

Type: Neutral
Formula: C₁₈H₁₅NO₄

SMILES:

O(Cc1ccccc1C#N)c1ccc(cc1OC)\C=C\C(O)=O

InChI:

InChI=1/C18H15NO4/c1-22-17-10-13(7-9-18(20)21)6-8-16(17)23-12-15-5-3-2-4-14(15)11-19/h2-10H,12H2,1H3,(H,20,21)/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3631 kcal/mol

Physical Properties
Molecular Weight: 309.321 g/mol	logS: -4.07969	SlogP: 3.51008	Reactive groups: 0

Topological Properties
Globularity: 0.00488443	Sterimol/B1: 2.3734	Sterimol/B2: 2.37812	Sterimol/B3: 2.3917
Sterimol/B4: 9.78059	Sterimol/L: 17.9263

Surface and Volume Properties
Accessible surface: 575.333	Positive charged surface: 321.992	Negative charged surface: 253.341	Volume: 295.875
Hydrophobic surface: 396.491	Hydrophilic surface: 178.842

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

MMs02689276
PUBCHEM-ZINC00479905