MMsINC Database Search


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MMsINC code: MMs03641800

Type: Neutral
Formula: C₁₈H₂₈N₂O₄

SMILES:

O(Cc1ccccc1)CC(NC(OC(C)(C)C)=O)C(=O)NC(C)C

InChI:

InChI=1/C18H28N2O4/c1-13(2)19-16(21)15(20-17(22)24-18(3,4)5)12-23-11-14-9-7-6-8-10-14/h6-10,13,15H,11-12H2,1-5H3,(H,19,21)(H,20,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2121 kcal/mol

Physical Properties
Molecular Weight: 336.432 g/mol	logS: -3.55909	SlogP: 2.8875	Reactive groups: 0

Topological Properties
Globularity: 0.125586	Sterimol/B1: 2.12789	Sterimol/B2: 3.71416	Sterimol/B3: 4.27937
Sterimol/B4: 11.2505	Sterimol/L: 15.5381

Surface and Volume Properties
Accessible surface: 639.533	Positive charged surface: 439.662	Negative charged surface: 199.871	Volume: 348.375
Hydrophobic surface: 484.575	Hydrophilic surface: 154.958

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.