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MMsINC code: MMs00061107

Type: Tautomer
Formula: C₁₆H₁₅NO₇

SMILES:

O1c2cc(ccc2OC1)C1N(CCC(O)=O)C(=O)C(=O)C1C(=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/h2-3,6,13-14H,4-5,7H2,1H3,(H,19,20)/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.206 kcal/mol

Physical Properties
Molecular Weight: 333.296 g/mol	logS: -1.83326	SlogP: 0.6431	Reactive groups: 0

Topological Properties
Globularity: 0.163298	Sterimol/B1: 2.6554	Sterimol/B2: 3.41982	Sterimol/B3: 5.15769
Sterimol/B4: 7.91468	Sterimol/L: 13.5577

Surface and Volume Properties
Accessible surface: 520.457	Positive charged surface: 307.34	Negative charged surface: 213.117	Volume: 283.25
Hydrophobic surface: 263.715	Hydrophilic surface: 256.742

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	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:

MMs00061106
ASINEX-ZINC00034874