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ACROSORGANICS-ZINC00145536

MMsINC code: MMs00004508

Type: Ionized
Formula: C₉H₆NO₂-

SMILES:

O=C([O-])c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C9H7NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-5,10H,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.3405 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 160.152 g/mol	logS: -2.05755	SlogP: 0.5314	Reactive groups: 0

Topological Properties
Globularity: 8.23231e-09	Sterimol/B1: 2.097	Sterimol/B2: 2.0976	Sterimol/B3: 3.31875
Sterimol/B4: 4.65147	Sterimol/L: 10.917

Surface and Volume Properties
Accessible surface: 334.769	Positive charged surface: 149.865	Negative charged surface: 179.34	Volume: 147.25
Hydrophobic surface: 213.674	Hydrophilic surface: 121.095

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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

search links for this molecule:

Parent related molecule:

MMs00004507
ACROSORGANICS-ZINC00145536