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ACROSORGANICS-ZINC00270812

MMsINC code: MMs00006610

Type: Ionized
Formula: C₈H₈NO₂-

SMILES:

O=C([O-])c1ccccc1NC

InChI:

InChI=1/C8H9NO2/c1-9-7-5-3-2-4-6(7)8(10)11/h2-5,9H,1H3,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4796 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 150.157 g/mol	logS: -1.41119	SlogP: 0.0918	Reactive groups: 0

Topological Properties
Globularity: 0.0195059	Sterimol/B1: 2.3765	Sterimol/B2: 2.37768	Sterimol/B3: 3.95859
Sterimol/B4: 5.42524	Sterimol/L: 10.0826

Surface and Volume Properties
Accessible surface: 328.737	Positive charged surface: 193.221	Negative charged surface: 135.516	Volume: 144.75
Hydrophobic surface: 238.019	Hydrophilic surface: 90.718

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:

MMs00006609
ACROSORGANICS-ZINC00270812