MMsINC Database Search


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MMsINC code: MMs00919039

Type: Neutral
Formula: C₁₇H₂₄N₂O₄

SMILES:

O1CCCC1C(=O)Nc1ccc(cc1)C(=O)NCCCOCC

InChI:

InChI=1/C17H24N2O4/c1-2-22-11-4-10-18-16(20)13-6-8-14(9-7-13)19-17(21)15-5-3-12-23-15/h6-9,15H,2-5,10-12H2,1H3,(H,18,20)(H,19,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0792 kcal/mol

Physical Properties
Molecular Weight: 320.389 g/mol	logS: -3.09974	SlogP: 1.9605	Reactive groups: 0

Topological Properties
Globularity: 0.0135233	Sterimol/B1: 2.20227	Sterimol/B2: 2.9799	Sterimol/B3: 3.12186
Sterimol/B4: 6.22865	Sterimol/L: 22.4078

Surface and Volume Properties
Accessible surface: 640.445	Positive charged surface: 465.773	Negative charged surface: 174.672	Volume: 317.875
Hydrophobic surface: 512.297	Hydrophilic surface: 128.148

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.