MMsINC Database Search


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MMsINC code: MMs01460787

Type: Neutral
Formula: C₁₅H₂₀N₂O₅

SMILES:

O(CCCC(OCC(=O)NC(=O)NCC)=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.471 kcal/mol

Physical Properties
Molecular Weight: 308.334 g/mol	logS: -2.65543	SlogP: 1.2345	Reactive groups: 1

Topological Properties
Globularity: 0.00593653	Sterimol/B1: 2.37533	Sterimol/B2: 2.37636	Sterimol/B3: 3.67877
Sterimol/B4: 4.18691	Sterimol/L: 23.0975

Surface and Volume Properties
Accessible surface: 616.872	Positive charged surface: 415.16	Negative charged surface: 201.712	Volume: 295.125
Hydrophobic surface: 438.778	Hydrophilic surface: 178.094

Pharmacophoric Properties
Hydrogen bond donors: 2	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.