MMsINC Database Search


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MMsINC code: MMs00725009

Type: Neutral
Formula: C₁₈H₂₀N₂O₄

SMILES:

O(CC)c1ccccc1C(=O)N(CCC(OC)=O)c1ncccc1

InChI:

InChI=1/C18H20N2O4/c1-3-24-15-9-5-4-8-14(15)18(22)20(13-11-17(21)23-2)16-10-6-7-12-19-16/h4-10,12H,3,11,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.646 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -2.96968	SlogP: 2.6902	Reactive groups: 1

Topological Properties
Globularity: 0.037228	Sterimol/B1: 2.69643	Sterimol/B2: 3.18302	Sterimol/B3: 6.64065
Sterimol/B4: 6.88622	Sterimol/L: 16.0834

Surface and Volume Properties
Accessible surface: 595.534	Positive charged surface: 413.19	Negative charged surface: 182.344	Volume: 313.25
Hydrophobic surface: 505.569	Hydrophilic surface: 89.965

Pharmacophoric Properties
Hydrogen bond donors: 0	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.