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NANOSIN-ZINC02026646

MMsINC code: MMs02201701

Type: Ionized
Formula: C₈H₆NO₃-

SMILES:

O=C(C(=O)[O-])c1ccccc1N

InChI:

InChI=1/C8H7NO3/c9-6-4-2-1-3-5(6)7(10)8(11)12/h1-4H,9H2,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3281 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 164.14 g/mol	logS: -1.66696	SlogP: -0.7986	Reactive groups: 0

Topological Properties
Globularity: 0.0228293	Sterimol/B1: 2.53214	Sterimol/B2: 2.54737	Sterimol/B3: 2.89631
Sterimol/B4: 6.11761	Sterimol/L: 10.5143

Surface and Volume Properties
Accessible surface: 330.474	Positive charged surface: 159.176	Negative charged surface: 171.298	Volume: 143.75
Hydrophobic surface: 159.023	Hydrophilic surface: 171.451

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:

MMs02201700
NANOSIN-ZINC02026646