MMsINC Database Search


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MMsINC code: MMs02140074

Type: Neutral
Formula: C₁₃H₁₈N₂O₃

SMILES:

O(C(=O)c1cc(NC(=O)NC(C)(C)C)ccc1)C

InChI:

InChI=1/C13H18N2O3/c1-13(2,3)15-12(17)14-10-7-5-6-9(8-10)11(16)18-4/h5-8H,1-4H3,(H2,14,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7607 kcal/mol

Physical Properties
Molecular Weight: 250.298 g/mol	logS: -2.79155	SlogP: 2.3932	Reactive groups: 0

Topological Properties
Globularity: 0.0514203	Sterimol/B1: 2.57194	Sterimol/B2: 2.65639	Sterimol/B3: 4.10188
Sterimol/B4: 6.98435	Sterimol/L: 15.1578

Surface and Volume Properties
Accessible surface: 496.852	Positive charged surface: 346.769	Negative charged surface: 150.083	Volume: 248.5
Hydrophobic surface: 356.651	Hydrophilic surface: 140.201

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.