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MMsINC code: MMs03915014

Type: Ionized
Formula: C₁₀H₅NO₄-2

SMILES:

O=C([O-])c1c2c([nH]c1C(=O)[O-])cccc2

InChI:

InChI=1/C10H7NO4/c12-9(13)7-5-3-1-2-4-6(5)11-8(7)10(14)15/h1-4,11H,(H,12,13)(H,14,15)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2697 kcal/mol

Physical Properties
Molecular Weight: 203.153 g/mol	logS: -2.2874	SlogP: -1.1051	Reactive groups: 0

Topological Properties
Globularity: 0.023933	Sterimol/B1: 2.92768	Sterimol/B2: 2.95665	Sterimol/B3: 3.55157
Sterimol/B4: 4.85032	Sterimol/L: 11.2052

Surface and Volume Properties
Accessible surface: 366.862	Positive charged surface: 132.407	Negative charged surface: 229.17	Volume: 170.125
Hydrophobic surface: 170.505	Hydrophilic surface: 196.357

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

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Parent related molecule:

MMs03915013
SIAL-ZINC03091306