MMsINC Database Search


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MMsINC code: MMs03457258

Type: Neutral
Formula: C₁₆H₂₂N₂O₅

SMILES:

OC(=O)CN(CC(=O)Nc1ccc(cc1)C(C)(C)C)CC(O)=O

InChI:

InChI=1/C16H22N2O5/c1-16(2,3)11-4-6-12(7-5-11)17-13(19)8-18(9-14(20)21)10-15(22)23/h4-7H,8-10H2,1-3H3,(H,17,19)(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.493 kcal/mol

Physical Properties
Molecular Weight: 322.361 g/mol	logS: -3.49612	SlogP: 1.3938	Reactive groups: 0

Topological Properties
Globularity: 0.0704479	Sterimol/B1: 2.59946	Sterimol/B2: 2.91754	Sterimol/B3: 4.72831
Sterimol/B4: 5.86302	Sterimol/L: 17.2749

Surface and Volume Properties
Accessible surface: 574.256	Positive charged surface: 372.884	Negative charged surface: 201.371	Volume: 304.5
Hydrophobic surface: 313.161	Hydrophilic surface: 261.095

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs03457259
PUBCHEM-ZINC05950662