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MMsINC code: MMs03953629

Type: Ionized
Formula: C₁₉H₁₃N₂O₅-

SMILES:

O(C(=O)c1ccc(cc1)\C=C(\C(=O)Nc1ccccc1C(=O)[O-])/C#N)C

InChI:

InChI=1/C19H14N2O5/c1-26-19(25)13-8-6-12(7-9-13)10-14(11-20)17(22)21-16-5-3-2-4-15(16)18(23)24/h2-10H,1H3,(H,21,22)(H,23,24)/p-1/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2179 kcal/mol

Physical Properties
Molecular Weight: 349.322 g/mol	logS: -4.85923	SlogP: 1.38238	Reactive groups: 0

Topological Properties
Globularity: 0.0408302	Sterimol/B1: 3.01717	Sterimol/B2: 4.2863	Sterimol/B3: 5.06427
Sterimol/B4: 5.08655	Sterimol/L: 19.543

Surface and Volume Properties
Accessible surface: 609.258	Positive charged surface: 323.894	Negative charged surface: 285.364	Volume: 316.5
Hydrophobic surface: 407.257	Hydrophilic surface: 202.001

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:

MMs03953628
VITASM-ZINC04599710