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NCID-ZINC01576117

MMsINC code: MMs02234733

Type: Neutral
Formula: C₂₂H₂₆N₂O₆

SMILES:

Oc1ccc(cc1)CC(NC(OCc1ccccc1)=O)C(=O)NC(C(C)C)C(O)=O

InChI:

InChI=1/C22H26N2O6/c1-14(2)19(21(27)28)24-20(26)18(12-15-8-10-17(25)11-9-15)23-22(29)30-13-16-6-4-3-5-7-16/h3-11,14,18-19,25H,12-13H2,1-2H3,(H,23,29)(H,24,26)(H,27,28)/t18-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.6306 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 414.458 g/mol	logS: -3.97441	SlogP: 2.72147	Reactive groups: 0

Topological Properties
Globularity: 0.0908839	Sterimol/B1: 2.4875	Sterimol/B2: 3.43348	Sterimol/B3: 5.8756
Sterimol/B4: 10.426	Sterimol/L: 17.6335

Surface and Volume Properties
Accessible surface: 720.272	Positive charged surface: 425.687	Negative charged surface: 294.585	Volume: 394.375
Hydrophobic surface: 478.623	Hydrophilic surface: 241.649

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs02234734
NCID-ZINC01576117