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IFLAB-ZINC03881057

MMsINC code: MMs02006128

Type: Ionized
Formula: C₈H₈NO₂-

SMILES:

O=C([O-])c1cc(nc(c1)C)C

InChI:

InChI=1/C8H9NO2/c1-5-3-7(8(10)11)4-6(2)9-5/h3-4H,1-2H3,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.5218 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 150.157 g/mol	logS: -0.98337	SlogP: 0.06194	Reactive groups: 0

Topological Properties
Globularity: 0.0420237	Sterimol/B1: 2.37822	Sterimol/B2: 2.37862	Sterimol/B3: 2.56242
Sterimol/B4: 6.79301	Sterimol/L: 9.0207

Surface and Volume Properties
Accessible surface: 339.096	Positive charged surface: 184.38	Negative charged surface: 154.716	Volume: 143.375
Hydrophobic surface: 239.863	Hydrophilic surface: 99.233

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:

MMs02006127
IFLAB-ZINC03881057