MMsINC Database Search


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MMsINC code: MMs00124265

Type: Tautomer
Formula: C₁₃H₁₁NO₄

SMILES:

OC=1c2c(N(CC=C)C(=O)C=1C(O)=O)cccc2

InChI:

InChI=1/C13H11NO4/c1-2-7-14-9-6-4-3-5-8(9)11(15)10(12(14)16)13(17)18/h2-6,15H,1,7H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3614 kcal/mol

Physical Properties
Molecular Weight: 245.234 g/mol	logS: -2.28494	SlogP: 1.5729	Reactive groups: 0

Topological Properties
Globularity: 0.0690687	Sterimol/B1: 2.39853	Sterimol/B2: 3.55035	Sterimol/B3: 5.2325
Sterimol/B4: 6.81565	Sterimol/L: 11.2491

Surface and Volume Properties
Accessible surface: 432.945	Positive charged surface: 255.345	Negative charged surface: 177.6	Volume: 221.75
Hydrophobic surface: 227.041	Hydrophilic surface: 205.904

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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:

MMs00124264
ASINEX-ZINC00361279