MMsINC Database Search


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MMsINC code: MMs03264557

Type: Ionized
Formula: C₁₀H₈NO₃-

SMILES:

O=C1CC(Nc2c1cccc2)C(=O)[O-]

InChI:

InChI=1/C10H9NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-4,8,11H,5H2,(H,13,14)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4325 kcal/mol

Physical Properties
Molecular Weight: 190.178 g/mol	logS: -1.7733	SlogP: -0.1966	Reactive groups: 0

Topological Properties
Globularity: 0.125557	Sterimol/B1: 3.49282	Sterimol/B2: 3.5453	Sterimol/B3: 4.09506
Sterimol/B4: 4.47535	Sterimol/L: 10.193

Surface and Volume Properties
Accessible surface: 358.72	Positive charged surface: 182.755	Negative charged surface: 175.965	Volume: 169.875
Hydrophobic surface: 220.054	Hydrophilic surface: 138.666

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:

MMs03264556
PUBCHEM-ZINC05421995