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MMsINC code: MMs01738419

Type: Neutral
Formula: C₁₆H₂₂N₂O₅

SMILES:

O(C(=O)c1ccccc1NC(=O)NC(CC(C)C)C(O)=O)CC

InChI:

InChI=1/C16H22N2O5/c1-4-23-15(21)11-7-5-6-8-12(11)17-16(22)18-13(14(19)20)9-10(2)3/h5-8,10,13H,4,9H2,1-3H3,(H,19,20)(H2,17,18,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8954 kcal/mol

Physical Properties
Molecular Weight: 322.361 g/mol	logS: -3.69239	SlogP: 2.4841	Reactive groups: 0

Topological Properties
Globularity: 0.0656195	Sterimol/B1: 2.54072	Sterimol/B2: 3.43466	Sterimol/B3: 3.97778
Sterimol/B4: 9.16796	Sterimol/L: 14.8426

Surface and Volume Properties
Accessible surface: 601.302	Positive charged surface: 393.338	Negative charged surface: 207.964	Volume: 307.25
Hydrophobic surface: 384.438	Hydrophilic surface: 216.864

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01738420
IBS-ZINC00491103