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IBS-ZINC00501168

MMsINC code: MMs01741302

Type: Ionized
Formula: C₉H₁₀NO₂-

SMILES:

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

InChI:

InChI=1/C9H11NO2/c1-6(2)7-3-4-8(9(11)12)10-5-7/h3-6H,1-2H3,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8064 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 164.184 g/mol	logS: -1.70042	SlogP: 0.5685	Reactive groups: 0

Topological Properties
Globularity: 0.137547	Sterimol/B1: 2.39168	Sterimol/B2: 3.35287	Sterimol/B3: 3.93217
Sterimol/B4: 4.9057	Sterimol/L: 11.5229

Surface and Volume Properties
Accessible surface: 361.43	Positive charged surface: 210.568	Negative charged surface: 150.862	Volume: 163.875
Hydrophobic surface: 216.707	Hydrophilic surface: 144.723

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

search links for this molecule:

Parent related molecule:

MMs01741301
IBS-ZINC00501168