MMsINC Database Search


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MMsINC code: MMs01251908

Type: Tautomer
Formula: C₉H₈NO₃-

SMILES:

O1c2c(NCC1C(=O)[O-])cccc2

InChI:

InChI=1/C9H9NO3/c11-9(12)8-5-10-6-3-1-2-4-7(6)13-8/h1-4,8,10H,5H2,(H,11,12)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8543 kcal/mol

Physical Properties
Molecular Weight: 178.167 g/mol	logS: -1.63685	SlogP: -0.3906	Reactive groups: 0

Topological Properties
Globularity: 0.0477456	Sterimol/B1: 2.85397	Sterimol/B2: 2.90698	Sterimol/B3: 3.59655
Sterimol/B4: 4.40047	Sterimol/L: 11.2867

Surface and Volume Properties
Accessible surface: 348.048	Positive charged surface: 200.328	Negative charged surface: 147.72	Volume: 158.375
Hydrophobic surface: 220.302	Hydrophilic surface: 127.746

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs01251907
ENAMINE-ZINC02563867