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MMsINC code: MMs01730288

Type: Ionized
Formula: C₁₁H₈NO₃-

SMILES:

O(C)c1cc(nc2c1cccc2)C(=O)[O-]

InChI:

InChI=1/C11H9NO3/c1-15-10-6-9(11(13)14)12-8-5-3-2-4-7(8)10/h2-6H,1H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4333 kcal/mol

Physical Properties
Molecular Weight: 202.189 g/mol	logS: -2.40657	SlogP: 0.6069	Reactive groups: 0

Topological Properties
Globularity: 0.0119868	Sterimol/B1: 2.38909	Sterimol/B2: 2.38911	Sterimol/B3: 2.57197
Sterimol/B4: 8.13546	Sterimol/L: 11.1034

Surface and Volume Properties
Accessible surface: 391.757	Positive charged surface: 221.319	Negative charged surface: 164.755	Volume: 183.5
Hydrophobic surface: 276.541	Hydrophilic surface: 115.216

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01730287
IBS-ZINC00120513