MMsINC Database Search


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MMsINC code: MMs00287706

Type: Neutral
Formula: C₁₅H₂₂N₂O₄

SMILES:

O(C(C)C)C(=O)NC(CC)COC(=O)Nc1ccccc1

InChI:

InChI=1/C15H22N2O4/c1-4-12(16-15(19)21-11(2)3)10-20-14(18)17-13-8-6-5-7-9-13/h5-9,11-12H,4,10H2,1-3H3,(H,16,19)(H,17,18)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.4145 kcal/mol

Physical Properties
Molecular Weight: 294.351 g/mol	logS: -3.09658	SlogP: 3.1483	Reactive groups: 0

Topological Properties
Globularity: 0.0590118	Sterimol/B1: 2.08371	Sterimol/B2: 2.41042	Sterimol/B3: 4.90827
Sterimol/B4: 7.2316	Sterimol/L: 18.0212

Surface and Volume Properties
Accessible surface: 585.391	Positive charged surface: 400.979	Negative charged surface: 184.412	Volume: 290.375
Hydrophobic surface: 432.384	Hydrophilic surface: 153.007

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.