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MMsINC code: MMs00401516

Type: Neutral
Formula: C₂₂H₂₃NO₅

SMILES:

O(CC)c1ccc(cc1)C1N(CCOC)C(=O)C(=O)C1C(=O)c1ccccc1

InChI:

InChI=1/C22H23NO5/c1-3-28-17-11-9-15(10-12-17)19-18(20(24)16-7-5-4-6-8-16)21(25)22(26)23(19)13-14-27-2/h4-12,18-19H,3,13-14H2,1-2H3/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3706 kcal/mol

Physical Properties
Molecular Weight: 381.428 g/mol	logS: -4.28117	SlogP: 2.7787	Reactive groups: 0

Topological Properties
Globularity: 0.113274	Sterimol/B1: 4.12325	Sterimol/B2: 4.47551	Sterimol/B3: 5.71218
Sterimol/B4: 9.07227	Sterimol/L: 16.2496

Surface and Volume Properties
Accessible surface: 664.667	Positive charged surface: 427.221	Negative charged surface: 237.446	Volume: 369
Hydrophobic surface: 544.138	Hydrophilic surface: 120.529

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

MMs00401517
ASINEX-ZINC04906501