MMsINC Database Search


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MMsINC code: MMs03217555

Type: Ionized
Formula: C₁₁H₈NO₃-

SMILES:

Oc1c2c(ccc1C(=O)[O-])c(N)ccc2

InChI:

InChI=1/C11H9NO3/c12-9-3-1-2-7-6(9)4-5-8(10(7)13)11(14)15/h1-5,13H,12H2,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7046 kcal/mol

Physical Properties
Molecular Weight: 202.189 g/mol	logS: -2.85154	SlogP: 0.4911	Reactive groups: 0

Topological Properties
Globularity: 1.40835e-08	Sterimol/B1: 2.09729	Sterimol/B2: 2.09773	Sterimol/B3: 2.48546
Sterimol/B4: 6.04777	Sterimol/L: 11.5598

Surface and Volume Properties
Accessible surface: 364.472	Positive charged surface: 176.648	Negative charged surface: 177.009	Volume: 179.625
Hydrophobic surface: 202.687	Hydrophilic surface: 161.785

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs03217554
PUBCHEM-ZINC05162088