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MMsINC code: MMs02110753

Type: Ionized
Formula: C₁₄H₁₁N₂O₅-

SMILES:

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

InChI:

InChI=1/C14H12N2O5/c1-2-21-14(20)12(17)9(7-15)8-16-11-6-4-3-5-10(11)13(18)19/h3-6,8,16H,2H2,1H3,(H,18,19)/p-1/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4455 kcal/mol

Physical Properties
Molecular Weight: 287.251 g/mol	logS: -3.13745	SlogP: 0.001684	Reactive groups: 1

Topological Properties
Globularity: 0.0390093	Sterimol/B1: 2.07704	Sterimol/B2: 4.4768	Sterimol/B3: 4.89639
Sterimol/B4: 5.29185	Sterimol/L: 16.5437

Surface and Volume Properties
Accessible surface: 522.534	Positive charged surface: 248.285	Negative charged surface: 274.249	Volume: 255.375
Hydrophobic surface: 288.032	Hydrophilic surface: 234.502

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:

MMs02110752
KEYORGANICS-ZINC02567119