MMsINC Database Search


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MMsINC code: MMs01822551

Type: Neutral
Formula: C₁₅H₂₀N₂O₅

SMILES:

O(C(=O)c1ccc(NC(=O)C(=O)NCCCO)cc1)CCC

InChI:

InChI=1/C15H20N2O5/c1-2-10-22-15(21)11-4-6-12(7-5-11)17-14(20)13(19)16-8-3-9-18/h4-7,18H,2-3,8-10H2,1H3,(H,16,19)(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7924 kcal/mol

Physical Properties
Molecular Weight: 308.334 g/mol	logS: -2.66948	SlogP: 0.6905	Reactive groups: 0

Topological Properties
Globularity: 0.0118829	Sterimol/B1: 2.5013	Sterimol/B2: 3.25016	Sterimol/B3: 3.67124
Sterimol/B4: 4.09285	Sterimol/L: 22.6399

Surface and Volume Properties
Accessible surface: 604.19	Positive charged surface: 415.785	Negative charged surface: 188.405	Volume: 293.5
Hydrophobic surface: 391.975	Hydrophilic surface: 212.215

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.