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NCID-ZINC01719850

MMsINC code: MMs02344903

Type: Ionized
Formula: C₆H₄NO₃-

SMILES:

Oc1nccc(c1)C(=O)[O-]

InChI:

InChI=1/C6H5NO3/c8-5-3-4(6(9)10)1-2-7-5/h1-3H,(H,7,8)(H,9,10)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.70906 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 138.102 g/mol	logS: -0.3059	SlogP: -0.8493	Reactive groups: 0

Topological Properties
Globularity: 2.23828e-08	Sterimol/B1: 2.09724	Sterimol/B2: 2.09754	Sterimol/B3: 2.89298
Sterimol/B4: 4.86587	Sterimol/L: 9.55741

Surface and Volume Properties
Accessible surface: 284.031	Positive charged surface: 142.495	Negative charged surface: 141.536	Volume: 115.625
Hydrophobic surface: 116.215	Hydrophilic surface: 167.816

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

MMs02344902
NCID-ZINC01719850