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PUBCHEM-ZINC04202615

MMsINC code: MMs03098919

Type: Ionized
Formula: C₈H₈NO₂-

SMILES:

O=C([O-])c1c(ccnc1C)C

InChI:

InChI=1/C8H9NO2/c1-5-3-4-9-6(2)7(5)8(10)11/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)=28.5337 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 150.157 g/mol	logS: -1.1439	SlogP: 0.06194	Reactive groups: 0

Topological Properties
Globularity: 0.0665543	Sterimol/B1: 2.70215	Sterimol/B2: 2.79985	Sterimol/B3: 3.60467
Sterimol/B4: 5.63324	Sterimol/L: 9.57722

Surface and Volume Properties
Accessible surface: 323.799	Positive charged surface: 182.93	Negative charged surface: 140.869	Volume: 144.875
Hydrophobic surface: 241.14	Hydrophilic surface: 82.659

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:

MMs03098918
PUBCHEM-ZINC04202615