MMsINC Database Search


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MMsINC code: MMs00063230

Type: Neutral
Formula: C₁₀H₇NO₃

SMILES:

O=C1c2c(NC=C1C(O)=O)cccc2

InChI:

InChI=1/C10H7NO3/c12-9-6-3-1-2-4-8(6)11-5-7(9)10(13)14/h1-5H,(H,11,12)(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9474 kcal/mol

Physical Properties
Molecular Weight: 189.17 g/mol	logS: -1.91309	SlogP: 1.2633	Reactive groups: 1

Topological Properties
Globularity: 1.23736e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09865	Sterimol/B3: 2.89147
Sterimol/B4: 5.19696	Sterimol/L: 11.7638

Surface and Volume Properties
Accessible surface: 358.898	Positive charged surface: 194.458	Negative charged surface: 164.44	Volume: 168.625
Hydrophobic surface: 207.949	Hydrophilic surface: 150.949

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00063231
ASINEX-ZINC00043491