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MMsINC code: MMs02955126

Type: Neutral
Formula: C₂₄H₁₆N₂O₃

SMILES:

O(Cc1ccccc1C#N)c1ccc(cc1)\C=C(/C#N)\c1ccc(cc1)C(O)=O

InChI:

InChI=1/C24H16N2O3/c25-14-20-3-1-2-4-21(20)16-29-23-11-5-17(6-12-23)13-22(15-26)18-7-9-19(10-8-18)24(27)28/h1-13H,16H2,(H,27,28)/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.625 kcal/mol

Physical Properties
Molecular Weight: 380.403 g/mol	logS: -6.15773	SlogP: 5.16607	Reactive groups: 0

Topological Properties
Globularity: 0.0257768	Sterimol/B1: 3.34454	Sterimol/B2: 3.47817	Sterimol/B3: 4.02714
Sterimol/B4: 6.86098	Sterimol/L: 22.2159

Surface and Volume Properties
Accessible surface: 679.62	Positive charged surface: 347.239	Negative charged surface: 332.381	Volume: 367.25
Hydrophobic surface: 453.972	Hydrophilic surface: 225.648

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02955127
PUBCHEM-ZINC02890990