MMsINC Database Search


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MMsINC code: MMs01782118

Type: Neutral
Formula: C₁₅H₂₀N₂O₅

SMILES:

Oc1ccccc1C(=O)NCCC(=O)NCCC(OCC)=O

InChI:

InChI=1/C15H20N2O5/c1-2-22-14(20)8-10-16-13(19)7-9-17-15(21)11-5-3-4-6-12(11)18/h3-6,18H,2,7-10H2,1H3,(H,16,19)(H,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2454 kcal/mol

Physical Properties
Molecular Weight: 308.334 g/mol	logS: -1.84085	SlogP: 0.5815	Reactive groups: 1

Topological Properties
Globularity: 0.00724621	Sterimol/B1: 2.39926	Sterimol/B2: 2.5058	Sterimol/B3: 3.80111
Sterimol/B4: 4.67006	Sterimol/L: 21.9443

Surface and Volume Properties
Accessible surface: 607.615	Positive charged surface: 414.091	Negative charged surface: 193.525	Volume: 293
Hydrophobic surface: 413.476	Hydrophilic surface: 194.139

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.