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MMsINC code: MMs02307063

Type: Ionized
Formula: C₁₄H₇NO₄-2

SMILES:

O=C([O-])c1cc2c3cc(ccc3[nH]c2cc1)C(=O)[O-]

InChI:

InChI=1/C14H9NO4/c16-13(17)7-1-3-11-9(5-7)10-6-8(14(18)19)2-4-12(10)15-11/h1-6,15H,(H,16,17)(H,18,19)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2165 kcal/mol

Physical Properties
Molecular Weight: 253.213 g/mol	logS: -3.98116	SlogP: 0.0481	Reactive groups: 0

Topological Properties
Globularity: 8.82596e-09	Sterimol/B1: 2.0973	Sterimol/B2: 2.09763	Sterimol/B3: 3.71806
Sterimol/B4: 5.44493	Sterimol/L: 14.3941

Surface and Volume Properties
Accessible surface: 434.767	Positive charged surface: 161.577	Negative charged surface: 261.191	Volume: 221.75
Hydrophobic surface: 233.317	Hydrophilic surface: 201.45

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 4	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

search links for this molecule:

Parent related molecule:

MMs02307062
NCID-ZINC01671063