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ASINEX-ZINC00336011

MMsINC code: MMs00120344

Type: Ionized
Formula: C₇H₆NO₃-

SMILES:

O(C)c1nccc(c1)C(=O)[O-]

InChI:

InChI=1/C7H7NO3/c1-11-6-4-5(7(9)10)2-3-8-6/h2-4H,1H3,(H,9,10)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.214 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 152.129 g/mol	logS: -0.71823	SlogP: -0.5463	Reactive groups: 0

Topological Properties
Globularity: 0.0170305	Sterimol/B1: 2.38832	Sterimol/B2: 2.38854	Sterimol/B3: 3.67073
Sterimol/B4: 4.63972	Sterimol/L: 11.2452

Surface and Volume Properties
Accessible surface: 322.036	Positive charged surface: 200.718	Negative charged surface: 121.318	Volume: 135.25
Hydrophobic surface: 205.207	Hydrophilic surface: 116.829

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00120343
ASINEX-ZINC00336011