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PUBCHEM-ZINC05940726

MMsINC code: MMs03454064

Type: Ionized
Formula: C₇H₆NO₃-

SMILES:

OC(C(=O)[O-])c1ncccc1

InChI:

InChI=1/C7H7NO3/c9-6(7(10)11)5-3-1-2-4-8-5/h1-4,6,9H,(H,10,11)/p-1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8292 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 152.129 g/mol	logS: -0.30697	SlogP: -1.0396	Reactive groups: 0

Topological Properties
Globularity: 0.0940808	Sterimol/B1: 2.59165	Sterimol/B2: 2.75247	Sterimol/B3: 3.18989
Sterimol/B4: 4.839	Sterimol/L: 10.1025

Surface and Volume Properties
Accessible surface: 313.155	Positive charged surface: 168.404	Negative charged surface: 144.75	Volume: 133.875
Hydrophobic surface: 181.131	Hydrophilic surface: 132.024

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs03454063
PUBCHEM-ZINC05940726