MMsINC Database Search


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MMsINC code: MMs02457818

Type: Neutral
Formula: C₁₃H₁₁NO₅

SMILES:

Oc1ccc(cc1N1C(=O)C(C(=O)C)C(=O)C1=O)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/h3-5,10,16H,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1702 kcal/mol

Physical Properties
Molecular Weight: 261.233 g/mol	logS: -2.55564	SlogP: 0.34812	Reactive groups: 0

Topological Properties
Globularity: 0.087558	Sterimol/B1: 2.29587	Sterimol/B2: 3.64793	Sterimol/B3: 4.26077
Sterimol/B4: 6.66774	Sterimol/L: 13.1751

Surface and Volume Properties
Accessible surface: 462.649	Positive charged surface: 233.241	Negative charged surface: 229.407	Volume: 229.75
Hydrophobic surface: 280.178	Hydrophilic surface: 182.471

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

Ions/Tautomers related molecules

MMs02457820
NCID-ZINC05386729