MMsINC Database Search


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MMsINC code: MMs00390765

Type: Neutral
Formula: C₁₇H₂₁NO₅

SMILES:

O(CC)c1ccc(cc1)C1N(CCOC)C(=O)C(=O)C1C(=O)C

InChI:

InChI=1/C17H21NO5/c1-4-23-13-7-5-12(6-8-13)15-14(11(2)19)16(20)17(21)18(15)9-10-22-3/h5-8,14-15H,4,9-10H2,1-3H3/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9088 kcal/mol

Physical Properties
Molecular Weight: 319.357 g/mol	logS: -2.52063	SlogP: 1.4848	Reactive groups: 0

Topological Properties
Globularity: 0.108714	Sterimol/B1: 4.20158	Sterimol/B2: 4.27552	Sterimol/B3: 4.34627
Sterimol/B4: 6.9446	Sterimol/L: 16.221

Surface and Volume Properties
Accessible surface: 582.361	Positive charged surface: 397.147	Negative charged surface: 185.213	Volume: 306.625
Hydrophobic surface: 451.743	Hydrophilic surface: 130.618

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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

MMs00390766
ASINEX-ZINC04870933