MMsINC Database Search


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MMsINC code: MMs03298403

Type: Neutral
Formula: C₁₅H₂₀N₂O₄

SMILES:

O1CCN(CC1)C(=O)C(NC(OCc1ccccc1)=O)C

InChI:

InChI=1/C15H20N2O4/c1-12(14(18)17-7-9-20-10-8-17)16-15(19)21-11-13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3,(H,16,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8308 kcal/mol

Physical Properties
Molecular Weight: 292.335 g/mol	logS: -2.2931	SlogP: 1.4265	Reactive groups: 0

Topological Properties
Globularity: 0.0627323	Sterimol/B1: 2.05462	Sterimol/B2: 3.34652	Sterimol/B3: 4.34234
Sterimol/B4: 6.67569	Sterimol/L: 16.9974

Surface and Volume Properties
Accessible surface: 559.432	Positive charged surface: 387.74	Negative charged surface: 171.692	Volume: 283.5
Hydrophobic surface: 436.887	Hydrophilic surface: 122.545

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