MMsINC Database Search


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MMsINC code: MMs03811603

Type: Neutral
Formula: C₁₇H₂₆N₂O₄

SMILES:

OC(=O)C(NCCCO)CC(=O)Nc1ccc(cc1)CCCC

InChI:

InChI=1/C17H26N2O4/c1-2-3-5-13-6-8-14(9-7-13)19-16(21)12-15(17(22)23)18-10-4-11-20/h6-9,15,18,20H,2-5,10-12H2,1H3,(H,19,21)(H,22,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9759 kcal/mol

Physical Properties
Molecular Weight: 322.405 g/mol	logS: -3.25048	SlogP: 1.78297	Reactive groups: 0

Topological Properties
Globularity: 0.0318135	Sterimol/B1: 2.19383	Sterimol/B2: 4.36995	Sterimol/B3: 5.38383
Sterimol/B4: 6.33661	Sterimol/L: 17.8262

Surface and Volume Properties
Accessible surface: 640.146	Positive charged surface: 459.355	Negative charged surface: 180.791	Volume: 325.5
Hydrophobic surface: 431.264	Hydrophilic surface: 208.882

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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.