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ENAMINE-ZINC04219179

MMsINC code: MMs01536311

Type: Ionized
Formula: C₇H₈NO₂-

SMILES:

O=C([O-])c1n(C)c(cc1)C

InChI:

InChI=1/C7H9NO2/c1-5-3-4-6(7(9)10)8(5)2/h3-4H,1-2H3,(H,9,10)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.8909 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 138.146 g/mol	logS: -0.41827	SlogP: 0.05622	Reactive groups: 0

Topological Properties
Globularity: 0.0492743	Sterimol/B1: 2.38919	Sterimol/B2: 2.38937	Sterimol/B3: 3.84255
Sterimol/B4: 4.12109	Sterimol/L: 9.93773

Surface and Volume Properties
Accessible surface: 311.004	Positive charged surface: 176.966	Negative charged surface: 134.038	Volume: 131.875
Hydrophobic surface: 215.522	Hydrophilic surface: 95.482

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01536310
ENAMINE-ZINC04219179