MMsINC Database Search


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MMsINC code: MMs03265513

Type: Tautomer
Formula: C₁₃H₁₄N₂O₅

SMILES:

OC1=C(C)C(=O)c2n3c(C(O)C(N)C3)c(c2C1=O)CO

InChI:

InChI=1/C13H14N2O5/c1-4-10(17)9-7(13(20)11(4)18)5(3-16)8-12(19)6(14)2-15(8)9/h6,12,16,18-19H,2-3,14H2,1H3/t6-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5205 kcal/mol

Physical Properties
Molecular Weight: 278.264 g/mol	logS: -0.3657	SlogP: 0.194	Reactive groups: 1

Topological Properties
Globularity: 0.0775115	Sterimol/B1: 2.6507	Sterimol/B2: 3.456	Sterimol/B3: 3.48562
Sterimol/B4: 7.24408	Sterimol/L: 12.307

Surface and Volume Properties
Accessible surface: 470.169	Positive charged surface: 324.606	Negative charged surface: 145.563	Volume: 240.125
Hydrophobic surface: 190.618	Hydrophilic surface: 279.551

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03265512
PUBCHEM-ZINC05423874