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MMsINC code: MMs00408663

Type: Ionized
Formula: C₁₄H₁₁N₂O₄-

SMILES:

OC(C(O)C(=O)[O-])c1[nH]c2c(n1)cc1c(c2)cccc1

InChI:

InChI=1/C14H12N2O4/c17-11(12(18)14(19)20)13-15-9-5-7-3-1-2-4-8(7)6-10(9)16-13/h1-6,11-12,17-18H,(H,15,16)(H,19,20)/p-1/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0132 kcal/mol

Physical Properties
Molecular Weight: 271.252 g/mol	logS: -3.33905	SlogP: -0.0442	Reactive groups: 0

Topological Properties
Globularity: 0.0301699	Sterimol/B1: 2.97675	Sterimol/B2: 3.42172	Sterimol/B3: 3.44183
Sterimol/B4: 4.61145	Sterimol/L: 15.6724

Surface and Volume Properties
Accessible surface: 472.388	Positive charged surface: 232.913	Negative charged surface: 228.66	Volume: 236.5
Hydrophobic surface: 280.811	Hydrophilic surface: 191.577

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00408662
ASINEX-ZINC04944080