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NCID-ZINC05700829

MMsINC code: MMs02486881

Type: Neutral
Formula: C₇H₅NO₃

SMILES:

OC(=O)c1ccccc1N=O

InChI:

InChI=1/C7H5NO3/c9-7(10)5-3-1-2-4-6(5)8-11/h1-4H,(H,9,10)

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2512 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 151.121 g/mol	logS: -1.81122	SlogP: 1.7827	Reactive groups: 0

Topological Properties
Globularity: 2.14389e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09894	Sterimol/B3: 2.50881
Sterimol/B4: 6.56859	Sterimol/L: 9.85902

Surface and Volume Properties
Accessible surface: 307.417	Positive charged surface: 137.808	Negative charged surface: 169.609	Volume: 129.375
Hydrophobic surface: 207.578	Hydrophilic surface: 99.839

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02486882
NCID-ZINC05700829