MMsINC Database Search


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MMsINC code: MMs00116888

Type: Neutral
Formula: C₁₈H₂₂N₂O₄

SMILES:

O1CCCC1CNC(=O)C=1C(=O)N(c2c(cccc2)C=1O)CCC

InChI:

InChI=1/C18H22N2O4/c1-2-9-20-14-8-4-3-7-13(14)16(21)15(18(20)23)17(22)19-11-12-6-5-10-24-12/h3-4,7-8,12,21H,2,5-6,9-11H2,1H3,(H,19,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8756 kcal/mol

Physical Properties
Molecular Weight: 330.384 g/mol	logS: -3.18944	SlogP: 2.0075	Reactive groups: 0

Topological Properties
Globularity: 0.0443912	Sterimol/B1: 2.33171	Sterimol/B2: 3.49582	Sterimol/B3: 3.99657
Sterimol/B4: 8.97017	Sterimol/L: 16.7655

Surface and Volume Properties
Accessible surface: 590.169	Positive charged surface: 404.777	Negative charged surface: 185.392	Volume: 318.125
Hydrophobic surface: 459.713	Hydrophilic surface: 130.456

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.