MMsINC Database Search


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MMsINC code: MMs00256403

Type: Neutral
Formula: C₂₁H₂₁NO₆

SMILES:

O(C)c1ccc(cc1)C(=O)C1C(N(CCOC)C(=O)C1=O)c1cc(O)ccc1

InChI:

InChI=1/C21H21NO6/c1-27-11-10-22-18(14-4-3-5-15(23)12-14)17(20(25)21(22)26)19(24)13-6-8-16(28-2)9-7-13/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)=91.2774 kcal/mol

Physical Properties
Molecular Weight: 383.4 g/mol	logS: -3.59201	SlogP: 2.0942	Reactive groups: 0

Topological Properties
Globularity: 0.154633	Sterimol/B1: 2.32068	Sterimol/B2: 3.18076	Sterimol/B3: 6.3798
Sterimol/B4: 9.94053	Sterimol/L: 16.3989

Surface and Volume Properties
Accessible surface: 642.211	Positive charged surface: 425.536	Negative charged surface: 216.674	Volume: 357.5
Hydrophobic surface: 488.141	Hydrophilic surface: 154.07

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

MMs00256406 ASINEX-ZINC01757261	MMs00256407 ASINEX-ZINC01757261	MMs00256405 ASINEX-ZINC01757261
MMs00256404 ASINEX-ZINC01757261