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VITASM-ZINC02774272

MMsINC code: MMs03951635

Type: Ionized
Formula: C₂₄H₁₇N₂O₄-

SMILES:

O(Cc1ccccc1)c1ccccc1\C=C(\C(=O)Nc1ccccc1C(=O)[O-])/C#N

InChI:

InChI=1/C24H18N2O4/c25-15-19(23(27)26-21-12-6-5-11-20(21)24(28)29)14-18-10-4-7-13-22(18)30-16-17-8-2-1-3-9-17/h1-14H,16H2,(H,26,27)(H,28,29)/p-1/b19-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1945 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 397.41 g/mol	logS: -6.29578	SlogP: 3.44118	Reactive groups: 0

Topological Properties
Globularity: 0.0445878	Sterimol/B1: 2.54045	Sterimol/B2: 3.1742	Sterimol/B3: 5.07978
Sterimol/B4: 10.8301	Sterimol/L: 16.8804

Surface and Volume Properties
Accessible surface: 682.106	Positive charged surface: 337.391	Negative charged surface: 344.715	Volume: 378.125
Hydrophobic surface: 516.612	Hydrophilic surface: 165.494

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs03951634
VITASM-ZINC02774272