MMsINC Database Search


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MMsINC code: MMs00280134

Type: Ionized
Formula: C₁₄H₁₁N₂O₅-

SMILES:

O=C1N(C)C(=O)N(C)C(=O)C1=Cc1ccc(cc1)C(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.0382 kcal/mol

Physical Properties
Molecular Weight: 287.251 g/mol	logS: -2.82897	SlogP: -0.5161	Reactive groups: 0

Topological Properties
Globularity: 0.0558437	Sterimol/B1: 2.9305	Sterimol/B2: 2.9529	Sterimol/B3: 3.3655
Sterimol/B4: 6.26547	Sterimol/L: 15.0819

Surface and Volume Properties
Accessible surface: 490.857	Positive charged surface: 293.766	Negative charged surface: 197.091	Volume: 253.75
Hydrophobic surface: 305.763	Hydrophilic surface: 185.094

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00280133
ASINEX-ZINC02889629