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NCID-ZINC00336720

MMsINC code: MMs02214187

Type: Ionized
Formula: C₇H₆NO₂-

SMILES:

O=C([O-])c1nc(ccc1)C

InChI:

InChI=1/C7H7NO2/c1-5-3-2-4-6(8-5)7(9)10/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)=47.411 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 136.13 g/mol	logS: -0.8229	SlogP: -0.24648	Reactive groups: 0

Topological Properties
Globularity: 0.0229607	Sterimol/B1: 2.37657	Sterimol/B2: 2.3771	Sterimol/B3: 3.44816
Sterimol/B4: 5.2431	Sterimol/L: 9.9178

Surface and Volume Properties
Accessible surface: 312.756	Positive charged surface: 157.886	Negative charged surface: 154.87	Volume: 127.875
Hydrophobic surface: 208.806	Hydrophilic surface: 103.95

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:

MMs02214186
NCID-ZINC00336720