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PUBCHEM-ZINC03775761

MMsINC code: MMs03075672

Type: Neutral
Formula: C₂₂H₂₆N₂O₆

SMILES:

OC(CNC(=O)C(NC(CCc1ccccc1)C(O)=O)Cc1ccccc1)C(O)=O

InChI:

InChI=1/C22H26N2O6/c25-19(22(29)30)14-23-20(26)18(13-16-9-5-2-6-10-16)24-17(21(27)28)12-11-15-7-3-1-4-8-15/h1-10,17-19,24-25H,11-14H2,(H,23,26)(H,27,28)(H,29,30)/t17-,18-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.786 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 414.458 g/mol	logS: -3.1797	SlogP: 0.83494	Reactive groups: 0

Topological Properties
Globularity: 0.135654	Sterimol/B1: 3.28044	Sterimol/B2: 5.45287	Sterimol/B3: 5.94543
Sterimol/B4: 10.0864	Sterimol/L: 16.5234

Surface and Volume Properties
Accessible surface: 709.785	Positive charged surface: 437.421	Negative charged surface: 272.363	Volume: 394.25
Hydrophobic surface: 482.885	Hydrophilic surface: 226.9

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs03075673
PUBCHEM-ZINC03775761