MMsINC Database Search


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MMsINC code: MMs00483192

Type: Ionized
Formula: C₈H₈NO₃-

SMILES:

OC(Cc1cccnc1)C(=O)[O-]

InChI:

InChI=1/C8H9NO3/c10-7(8(11)12)4-6-2-1-3-9-5-6/h1-3,5,7,10H,4H2,(H,11,12)/p-1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9155 kcal/mol

Physical Properties
Molecular Weight: 166.156 g/mol	logS: -0.21552	SlogP: -1.26513	Reactive groups: 0

Topological Properties
Globularity: 0.0684457	Sterimol/B1: 2.42187	Sterimol/B2: 2.93617	Sterimol/B3: 3.05383
Sterimol/B4: 4.85664	Sterimol/L: 11.6186

Surface and Volume Properties
Accessible surface: 342.773	Positive charged surface: 203.666	Negative charged surface: 139.107	Volume: 152.25
Hydrophobic surface: 207.518	Hydrophilic surface: 135.255

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00483191
BACHEM-ZINC02506585