MMsINC Database Search


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MMsINC code: MMs00267705

Type: Neutral
Formula: C₁₃H₁₈N₂O₄

SMILES:

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

InChI:

InChI=1/C13H18N2O4/c1-19-11-4-2-10(3-5-11)15-13(18)7-6-12(17)14-8-9-16/h2-5,16H,6-9H2,1H3,(H,14,17)(H,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4303 kcal/mol

Physical Properties
Molecular Weight: 266.297 g/mol	logS: -1.37122	SlogP: 0.5224	Reactive groups: 0

Topological Properties
Globularity: 0.0196054	Sterimol/B1: 2.77921	Sterimol/B2: 3.22323	Sterimol/B3: 3.36533
Sterimol/B4: 4.20133	Sterimol/L: 19.352

Surface and Volume Properties
Accessible surface: 532.121	Positive charged surface: 400.624	Negative charged surface: 131.498	Volume: 252.625
Hydrophobic surface: 380.803	Hydrophilic surface: 151.318

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.