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NCID-ZINC01672635

MMsINC code: MMs02308657

Type: Neutral
Formula: C₆H₅NO₃

SMILES:

OC(=O)C(=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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.5534 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 139.11 g/mol	logS: -0.28177	SlogP: 0.282	Reactive groups: 0

Topological Properties
Globularity: 2.05028e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09829	Sterimol/B3: 3.47929
Sterimol/B4: 3.65266	Sterimol/L: 10.4984

Surface and Volume Properties
Accessible surface: 295.401	Positive charged surface: 145.321	Negative charged surface: 150.079	Volume: 118.875
Hydrophobic surface: 110.452	Hydrophilic surface: 184.949

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02308658
NCID-ZINC01672635