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MMsINC code: MMs03940658

Type: Neutral
Formula: C₁₄H₁₀N₂O₅

SMILES:

OC(=O)c1ncccc1C(=O)Nc1cc(ccc1)C(O)=O

InChI:

InChI=1/C14H10N2O5/c17-12(10-5-2-6-15-11(10)14(20)21)16-9-4-1-3-8(7-9)13(18)19/h1-7H,(H,16,17)(H,18,19)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3445 kcal/mol

Physical Properties
Molecular Weight: 286.243 g/mol	logS: -2.18845	SlogP: 1.7303	Reactive groups: 0

Topological Properties
Globularity: 0.127224	Sterimol/B1: 2.32877	Sterimol/B2: 2.48124	Sterimol/B3: 5.70732
Sterimol/B4: 6.21146	Sterimol/L: 14.8416

Surface and Volume Properties
Accessible surface: 489.814	Positive charged surface: 287.24	Negative charged surface: 202.574	Volume: 243.625
Hydrophobic surface: 258.244	Hydrophilic surface: 231.57

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03940659
SPECS-ZINC04649244