MMsINC Database Search


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MMsINC code: MMs02457819

Type: Tautomer
Formula: C₁₃H₁₁NO₅

SMILES:

OC1=C(C(=O)C)C(=O)N(C1=O)c1cc(ccc1O)C

InChI:

InChI=1/C13H11NO5/c1-6-3-4-9(16)8(5-6)14-12(18)10(7(2)15)11(17)13(14)19/h3-5,16-17H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1492 kcal/mol

Physical Properties
Molecular Weight: 261.233 g/mol	logS: -2.6573	SlogP: 0.97492	Reactive groups: 1

Topological Properties
Globularity: 0.169972	Sterimol/B1: 2.51293	Sterimol/B2: 2.67375	Sterimol/B3: 5.12062
Sterimol/B4: 5.42823	Sterimol/L: 13.2491

Surface and Volume Properties
Accessible surface: 463.846	Positive charged surface: 258.239	Negative charged surface: 205.607	Volume: 227.875
Hydrophobic surface: 278.47	Hydrophilic surface: 185.376

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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:

MMs02457818
NCID-ZINC05386729