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PUBCHEM-ZINC00333755

MMsINC code: MMs02657166

Type: Ionized
Formula: C₈H₈NO₂-

SMILES:

O=C([O-])c1ncc(cc1)CC

InChI:

InChI=1/C8H9NO2/c1-2-6-3-4-7(8(10)11)9-5-6/h3-5H,2H2,1H3,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9588 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 150.157 g/mol	logS: -1.1852	SlogP: 0.00747	Reactive groups: 0

Topological Properties
Globularity: 0.0718759	Sterimol/B1: 2.08368	Sterimol/B2: 3.3997	Sterimol/B3: 3.55773
Sterimol/B4: 3.70968	Sterimol/L: 11.4951

Surface and Volume Properties
Accessible surface: 333.395	Positive charged surface: 189.211	Negative charged surface: 144.185	Volume: 144.75
Hydrophobic surface: 205.593	Hydrophilic surface: 127.802

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:

MMs02657165
PUBCHEM-ZINC00333755