MMsINC Database Search


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MMsINC code: MMs02617460

Type: Neutral
Formula: C₁₈H₂₆N₂O₄

SMILES:

O(C(C)(C)C)C(=O)N1CCN(CC1)C(C(O)=O)c1ccccc1C

InChI:

InChI=1/C18H26N2O4/c1-13-7-5-6-8-14(13)15(16(21)22)19-9-11-20(12-10-19)17(23)24-18(2,3)4/h5-8,15H,9-12H2,1-4H3,(H,21,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.135 kcal/mol

Physical Properties
Molecular Weight: 334.416 g/mol	logS: -2.99996	SlogP: 2.76892	Reactive groups: 0

Topological Properties
Globularity: 0.0952622	Sterimol/B1: 2.28736	Sterimol/B2: 4.35528	Sterimol/B3: 5.1739
Sterimol/B4: 5.74523	Sterimol/L: 15.5776

Surface and Volume Properties
Accessible surface: 590.073	Positive charged surface: 413.327	Negative charged surface: 176.746	Volume: 330
Hydrophobic surface: 449.897	Hydrophilic surface: 140.176

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.