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ASINEX-ZINC00237356

MMsINC code: MMs00096144

Type: Tautomer
Formula: C₁₈H₁₉NO₆

SMILES:

O1CCCC1CN1C(\C(=C(\O)/C)\C(=O)C1=O)c1cc2OCOc2cc1

InChI:

InChI=1/C18H19NO6/c1-10(20)15-16(11-4-5-13-14(7-11)25-9-24-13)19(18(22)17(15)21)8-12-3-2-6-23-12/h4-5,7,12,16,20H,2-3,6,8-9H2,1H3/b15-10+/t12-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.252 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 345.351 g/mol	logS: -2.75218	SlogP: 1.9742	Reactive groups: 1

Topological Properties
Globularity: 0.20832	Sterimol/B1: 2.05208	Sterimol/B2: 3.3121	Sterimol/B3: 5.12318
Sterimol/B4: 10.2219	Sterimol/L: 13.2543

Surface and Volume Properties
Accessible surface: 563.953	Positive charged surface: 373.938	Negative charged surface: 190.014	Volume: 309.25
Hydrophobic surface: 408.031	Hydrophilic surface: 155.922

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00096141
ASINEX-ZINC00237356