MMsINC Database Search


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MMsINC code: MMs00184085

Type: Neutral
Formula: C₂₁H₂₁NO₆

SMILES:

O(C)c1cc(ccc1OC)C1N(CCO)C(=O)C(=O)C1C(=O)c1ccccc1

InChI:

InChI=1/C21H21NO6/c1-27-15-9-8-14(12-16(15)28-2)18-17(19(24)13-6-4-3-5-7-13)20(25)21(26)22(18)10-11-23/h3-9,12,17-18,23H,10-11H2,1-2H3/t17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.124 kcal/mol

Physical Properties
Molecular Weight: 383.4 g/mol	logS: -3.65916	SlogP: 1.7431	Reactive groups: 0

Topological Properties
Globularity: 0.293563	Sterimol/B1: 2.25175	Sterimol/B2: 2.96212	Sterimol/B3: 7.13424
Sterimol/B4: 9.40809	Sterimol/L: 14.9042

Surface and Volume Properties
Accessible surface: 635.608	Positive charged surface: 432.665	Negative charged surface: 202.943	Volume: 357.25
Hydrophobic surface: 484.7	Hydrophilic surface: 150.908

Pharmacophoric Properties
Hydrogen bond donors: 1	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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Ions/Tautomers related molecules

MMs00184086 ASINEX-ZINC00827947	MMs00184087 ASINEX-ZINC00827947	MMs00184089 ASINEX-ZINC00827947
MMs00184088 ASINEX-ZINC00827947