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MMsINC code: MMs00482632

Type: Neutral
Formula: C₁₈H₂₈N₂O₄

SMILES:

O(C(C)(C)C)C(=O)C(N)CCCCNC(OCc1ccccc1)=O

InChI:

InChI=1/C18H28N2O4/c1-18(2,3)24-16(21)15(19)11-7-8-12-20-17(22)23-13-14-9-5-4-6-10-14/h4-6,9-10,15H,7-8,11-13,19H2,1-3H3,(H,20,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6115 kcal/mol

Physical Properties
Molecular Weight: 336.432 g/mol	logS: -3.2943	SlogP: 3.0185	Reactive groups: 0

Topological Properties
Globularity: 0.032643	Sterimol/B1: 3.55728	Sterimol/B2: 3.93564	Sterimol/B3: 4.28154
Sterimol/B4: 4.81321	Sterimol/L: 21.6173

Surface and Volume Properties
Accessible surface: 681.625	Positive charged surface: 467.351	Negative charged surface: 214.274	Volume: 345.5
Hydrophobic surface: 485.648	Hydrophilic surface: 195.977

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.