MMsINC Database Search


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MMsINC code: MMs03007664

Type: Tautomer
Formula: C₁₇H₂₄N₂O₄

SMILES:

O(C(=O)c1cc(NC(=O)\C=C(\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/h7-10,20H,1-6H3,(H,18,21)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=194.061 kcal/mol

Physical Properties
Molecular Weight: 320.389 g/mol	logS: -2.68868	SlogP: 2.9657	Reactive groups: 0

Topological Properties
Globularity: 0.0944243	Sterimol/B1: 2.76676	Sterimol/B2: 4.4311	Sterimol/B3: 5.37244
Sterimol/B4: 7.5047	Sterimol/L: 13.236

Surface and Volume Properties
Accessible surface: 579.637	Positive charged surface: 440.758	Negative charged surface: 138.879	Volume: 315.125
Hydrophobic surface: 438.65	Hydrophilic surface: 140.987

Pharmacophoric Properties
Hydrogen bond donors: 2	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