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MMsINC code: MMs03469505

Type: Neutral
Formula: C₁₀H₇NO₅

SMILES:

Oc1c2NC(=CC(=O)c2ccc1O)C(O)=O

InChI:

InChI=1/C10H7NO5/c12-6-2-1-4-7(13)3-5(10(15)16)11-8(4)9(6)14/h1-3,12,14H,(H,11,13)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.874 kcal/mol

Physical Properties
Molecular Weight: 221.168 g/mol	logS: -1.4784	SlogP: 0.6745	Reactive groups: 1

Topological Properties
Globularity: 0.00623146	Sterimol/B1: 2.18016	Sterimol/B2: 2.26293	Sterimol/B3: 3.16205
Sterimol/B4: 5.91255	Sterimol/L: 12.2773

Surface and Volume Properties
Accessible surface: 384.367	Positive charged surface: 216.438	Negative charged surface: 167.93	Volume: 179
Hydrophobic surface: 142.247	Hydrophilic surface: 242.12

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs03469506
PUBCHEM-ZINC05973966