MMsINC Database Search


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MMsINC code: MMs03684500

Type: Neutral
Formula: C₁₇H₂₄N₂O₅

SMILES:

O(CC(=O)Nc1ccccc1)CC(=O)NC(CC(C)C)C(OC)=O

InChI:

InChI=1/C17H24N2O5/c1-12(2)9-14(17(22)23-3)19-16(21)11-24-10-15(20)18-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3,(H,18,20)(H,19,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.841 kcal/mol

Physical Properties
Molecular Weight: 336.388 g/mol	logS: -3.86977	SlogP: 1.3456	Reactive groups: 0

Topological Properties
Globularity: 0.0596499	Sterimol/B1: 2.7005	Sterimol/B2: 3.23061	Sterimol/B3: 5.35215
Sterimol/B4: 7.87649	Sterimol/L: 18.9315

Surface and Volume Properties
Accessible surface: 655.414	Positive charged surface: 447.997	Negative charged surface: 207.417	Volume: 329
Hydrophobic surface: 487.558	Hydrophilic surface: 167.856

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.