MMsINC Database Search


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MMsINC code: MMs00020180

Type: Neutral
Formula: C₁₀H₉NO₆

SMILES:

OC(=O)C(CC(O)=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C10H9NO6/c12-9(13)5-8(10(14)15)6-1-3-7(4-2-6)11(16)17/h1-4,8H,5H2,(H,12,13)(H,14,15)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5718 kcal/mol

Physical Properties
Molecular Weight: 239.183 g/mol	logS: -1.9583	SlogP: 1.2377	Reactive groups: 0

Topological Properties
Globularity: 0.139199	Sterimol/B1: 2.31791	Sterimol/B2: 2.60253	Sterimol/B3: 4.24948
Sterimol/B4: 4.68907	Sterimol/L: 13.4854

Surface and Volume Properties
Accessible surface: 409.695	Positive charged surface: 202.384	Negative charged surface: 207.311	Volume: 194.375
Hydrophobic surface: 165.507	Hydrophilic surface: 244.188

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00020181
ALFAAESAR-ZINC00156545