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CHEMBLOCK-ZINC01432274

MMsINC code: MMs00524355

Type: Ionized
Formula: C₇H₆NO₃-

SMILES:

O=C([O-])c1[n+]([O-])c(ccc1)C

InChI:

InChI=1/C7H7NO3/c1-5-3-2-4-6(7(9)10)8(5)11/h2-4H,1H3,(H,9,10)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.0065 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 152.129 g/mol	logS: -1.15619	SlogP: -1.00808	Reactive groups: 0

Topological Properties
Globularity: 0.0601738	Sterimol/B1: 2.94555	Sterimol/B2: 2.94594	Sterimol/B3: 3.18789
Sterimol/B4: 5.26902	Sterimol/L: 9.58725

Surface and Volume Properties
Accessible surface: 319.415	Positive charged surface: 129.166	Negative charged surface: 190.25	Volume: 133.875
Hydrophobic surface: 201.849	Hydrophilic surface: 117.566

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00524354
CHEMBLOCK-ZINC01432274