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ACROSORGANICS-ZINC00156556

MMsINC code: MMs00005456

Type: Ionized
Formula: C₇H₆NO₃-

SMILES:

Oc1cc(ccc1N)C(=O)[O-]

InChI:

InChI=1/C7H7NO3/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,9H,8H2,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9217 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 152.129 g/mol	logS: -0.97366	SlogP: -0.6621	Reactive groups: 0

Topological Properties
Globularity: 1.22739e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09753	Sterimol/B3: 2.58549
Sterimol/B4: 5.488	Sterimol/L: 10.1371

Surface and Volume Properties
Accessible surface: 311.872	Positive charged surface: 161.329	Negative charged surface: 150.542	Volume: 134.375
Hydrophobic surface: 121.12	Hydrophilic surface: 190.752

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs00005455
ACROSORGANICS-ZINC00156556