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MMsINC code: MMs03915013

Type: Neutral
Formula: C₁₀H₇NO₄

SMILES:

OC(=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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.3563 kcal/mol

Physical Properties
Molecular Weight: 205.169 g/mol	logS: -1.7665	SlogP: 1.5643	Reactive groups: 0

Topological Properties
Globularity: 0.0245912	Sterimol/B1: 2.73434	Sterimol/B2: 3.00183	Sterimol/B3: 3.97214
Sterimol/B4: 4.78646	Sterimol/L: 11.2384

Surface and Volume Properties
Accessible surface: 382.581	Positive charged surface: 186.772	Negative charged surface: 190.245	Volume: 173.625
Hydrophobic surface: 175.927	Hydrophilic surface: 206.654

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	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

MMs03915014
SIAL-ZINC03091306