MMsINC Database Search


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MMsINC code: MMs02230373

Type: Ionized
Formula: C₁₄H₁₁NO₄

SMILES:

Oc1ccc(cc1C(=O)[O-])C(=O)C[n+]1ccccc1

InChI:

InChI=1/C14H11NO4/c16-12-5-4-10(8-11(12)14(18)19)13(17)9-15-6-2-1-3-7-15/h1-8H,9H2,(H-,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.618 kcal/mol

Physical Properties
Molecular Weight: 257.245 g/mol	logS: -1.96351	SlogP: 0.1925	Reactive groups: 0

Topological Properties
Globularity: 0.0641636	Sterimol/B1: 3.44848	Sterimol/B2: 3.46134	Sterimol/B3: 4.12543
Sterimol/B4: 4.80477	Sterimol/L: 15.014

Surface and Volume Properties
Accessible surface: 468.664	Positive charged surface: 254.534	Negative charged surface: 214.13	Volume: 235.25
Hydrophobic surface: 293.659	Hydrophilic surface: 175.005

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 1
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:

MMs02230372
NCID-ZINC01569838