MMsINC Database Search


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MMsINC code: MMs00061100

Type: Tautomer
Formula: C₁₆H₁₅NO₇

SMILES:

O1c2cc(ccc2OC1)C\1N(CCC(O)=O)C(=O)C(=O)/C/1=C(/O)\C

InChI:

InChI=1/C16H15NO7/c1-8(18)13-14(9-2-3-10-11(6-9)24-7-23-10)17(5-4-12(19)20)16(22)15(13)21/h2-3,6,14,18H,4-5,7H2,1H3,(H,19,20)/b13-8-/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3029 kcal/mol

Physical Properties
Molecular Weight: 333.296 g/mol	logS: -1.93492	SlogP: 1.2699	Reactive groups: 1

Topological Properties
Globularity: 0.240598	Sterimol/B1: 3.00256	Sterimol/B2: 4.51987	Sterimol/B3: 4.77713
Sterimol/B4: 6.40509	Sterimol/L: 12.7497

Surface and Volume Properties
Accessible surface: 512.111	Positive charged surface: 301.319	Negative charged surface: 210.792	Volume: 283.25
Hydrophobic surface: 244.778	Hydrophilic surface: 267.333

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	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:

Parent related molecule:

MMs00061098
ASINEX-ZINC00034873