MMsINC Database Search


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MMsINC code: MMs03007663

Type: Tautomer
Formula: C₁₇H₂₄N₂O₄

SMILES:

O(C(=O)c1cc(NC(=O)CC(=O)C(C)(C)C)c(N(C)C)cc1)C

InChI:

InChI=1/C17H24N2O4/c1-17(2,3)14(20)10-15(21)18-12-9-11(16(22)23-6)7-8-13(12)19(4)5/h7-9H,10H2,1-6H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.373 kcal/mol

Physical Properties
Molecular Weight: 320.389 g/mol	logS: -2.72205	SlogP: 2.483	Reactive groups: 1

Topological Properties
Globularity: 0.0595613	Sterimol/B1: 2.93528	Sterimol/B2: 4.16286	Sterimol/B3: 4.57669
Sterimol/B4: 7.9245	Sterimol/L: 15.5669

Surface and Volume Properties
Accessible surface: 607.419	Positive charged surface: 458.227	Negative charged surface: 149.192	Volume: 319.75
Hydrophobic surface: 461.324	Hydrophilic surface: 146.095

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs03007660
PUBCHEM-ZINC03204267