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NCID-ZINC01672635

MMsINC code: MMs02308658

Type: Ionized
Formula: C₆H₄NO₃-

SMILES:

O=C(C(=O)[O-])c1[nH]ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5639 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 138.102 g/mol	logS: -0.54222	SlogP: -1.0527	Reactive groups: 0

Topological Properties
Globularity: 2.11229e-08	Sterimol/B1: 2.097	Sterimol/B2: 2.09796	Sterimol/B3: 3.4211
Sterimol/B4: 3.72931	Sterimol/L: 10.3099

Surface and Volume Properties
Accessible surface: 293.426	Positive charged surface: 118.01	Negative charged surface: 175.417	Volume: 118.875
Hydrophobic surface: 112.969	Hydrophilic surface: 180.457

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02308657
NCID-ZINC01672635