MMsINC Database Search


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MMsINC code: MMs00485476

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3514 kcal/mol

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

Topological Properties
Globularity: 0.0646054	Sterimol/B1: 2.70138	Sterimol/B2: 2.86372	Sterimol/B3: 3.30991
Sterimol/B4: 4.35732	Sterimol/L: 11.6173

Surface and Volume Properties
Accessible surface: 340.964	Positive charged surface: 203.848	Negative charged surface: 137.117	Volume: 152.25
Hydrophobic surface: 205.981	Hydrophilic surface: 134.983

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

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Parent related molecule:

MMs00485475
BACHEM-ZINC04899904