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MMsINC code: MMs00877568

Type: Ionized
Formula: C₁₄H₁₁NO₆-2

SMILES:

O=C1N(C(C(C)C)C(=O)[O-])C(=O)c2c1cc(cc2)C(=O)[O-]

InChI:

InChI=1/C14H13NO6/c1-6(2)10(14(20)21)15-11(16)8-4-3-7(13(18)19)5-9(8)12(15)17/h3-6,10H,1-2H3,(H,18,19)(H,20,21)/p-2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5469 kcal/mol

Physical Properties
Molecular Weight: 289.243 g/mol	logS: -3.15162	SlogP: -1.5794	Reactive groups: 0

Topological Properties
Globularity: 0.118618	Sterimol/B1: 3.84517	Sterimol/B2: 3.99522	Sterimol/B3: 4.39166
Sterimol/B4: 5.03835	Sterimol/L: 14.6259

Surface and Volume Properties
Accessible surface: 469.383	Positive charged surface: 205.328	Negative charged surface: 264.056	Volume: 246.5
Hydrophobic surface: 212.869	Hydrophilic surface: 256.514

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 4	Basic groups: 0
Chiral centers: 1

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:

MMs00877567
CHEMDIV-ZINC02462599