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ACROSORGANICS-ZINC03860830

MMsINC code: MMs00015582

Type: Ionized
Formula: C₇H₆NO₂-

SMILES:

O=C([O-])c1ccc(N)cc1

InChI:

InChI=1/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3167 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 136.13 g/mol	logS: -1.33561	SlogP: -0.3677	Reactive groups: 0

Topological Properties
Globularity: 1.76684e-08	Sterimol/B1: 2.09709	Sterimol/B2: 2.09752	Sterimol/B3: 2.43305
Sterimol/B4: 4.83897	Sterimol/L: 10.0662

Surface and Volume Properties
Accessible surface: 302.473	Positive charged surface: 151.679	Negative charged surface: 150.794	Volume: 126.5
Hydrophobic surface: 150.046	Hydrophilic surface: 152.427

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 2	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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Parent related molecule:

MMs00015581
ACROSORGANICS-ZINC03860830