MMsINC Database Search


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MMsINC code: MMs00290934

Type: Tautomer
Formula: C₂₀H₂₅NO₆

SMILES:

O(C)c1cc(ccc1O)C1C(C(OCC)=O)C(=NC(=C)C1C(OCC)=O)C

InChI:

InChI=1/C20H25NO6/c1-6-26-19(23)16-11(3)21-12(4)17(20(24)27-7-2)18(16)13-8-9-14(22)15(10-13)25-5/h8-10,16-18,22H,3,6-7H2,1-2,4-5H3/t16-,17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1227 kcal/mol

Physical Properties
Molecular Weight: 375.421 g/mol	logS: -3.11072	SlogP: 2.8312	Reactive groups: 1

Topological Properties
Globularity: 0.350685	Sterimol/B1: 3.13946	Sterimol/B2: 3.93997	Sterimol/B3: 6.63483
Sterimol/B4: 7.09001	Sterimol/L: 13.6451

Surface and Volume Properties
Accessible surface: 631.704	Positive charged surface: 449.763	Negative charged surface: 181.942	Volume: 358.75
Hydrophobic surface: 442.46	Hydrophilic surface: 189.244

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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:

MMs00290933
ASINEX-ZINC03876272