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CHEMBLOCK-ZINC01663875

MMsINC code: MMs00528549

Type: Ionized
Formula: C₈H₈NO₂-

SMILES:

O=C([O-])CCc1ccncc1

InChI:

InChI=1/C8H9NO2/c10-8(11)2-1-7-3-5-9-6-4-7/h3-6H,1-2H2,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.9974 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 150.157 g/mol	logS: -0.29998	SlogP: -0.23593	Reactive groups: 0

Topological Properties
Globularity: 0.102931	Sterimol/B1: 2.44245	Sterimol/B2: 2.65427	Sterimol/B3: 3.22629
Sterimol/B4: 4.84257	Sterimol/L: 10.9881

Surface and Volume Properties
Accessible surface: 337.79	Positive charged surface: 210.595	Negative charged surface: 127.195	Volume: 145.875
Hydrophobic surface: 219.315	Hydrophilic surface: 118.475

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:

MMs00528548
CHEMBLOCK-ZINC01663875