MMsINC Database Search


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MMsINC code: MMs02284580

Type: Neutral
Formula: C₁₅H₂₂N₂O₄

SMILES:

O(Cc1ccccc1)C(=O)NC(NC(OC(C)(C)C)=O)C

InChI:

InChI=1/C15H22N2O4/c1-11(17-14(19)21-15(2,3)4)16-13(18)20-10-12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3,(H,16,18)(H,17,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.06108 kcal/mol

Physical Properties
Molecular Weight: 294.351 g/mol	logS: -3.04679	SlogP: 3.0499	Reactive groups: 0

Topological Properties
Globularity: 0.0558935	Sterimol/B1: 2.06066	Sterimol/B2: 2.86088	Sterimol/B3: 3.85528
Sterimol/B4: 8.25153	Sterimol/L: 16.8183

Surface and Volume Properties
Accessible surface: 588.893	Positive charged surface: 388.966	Negative charged surface: 199.926	Volume: 294
Hydrophobic surface: 418.099	Hydrophilic surface: 170.794

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