MMsINC Database Search


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MMsINC code: MMs00447578

Type: Neutral
Formula: C₁₇H₂₄N₂O₅

SMILES:

O(C(=O)c1cc(NC(=O)NC(CC(C)C)C(OC)=O)ccc1)CC

InChI:

InChI=1/C17H24N2O5/c1-5-24-15(20)12-7-6-8-13(10-12)18-17(22)19-14(9-11(2)3)16(21)23-4/h6-8,10-11,14H,5,9H2,1-4H3,(H2,18,19,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.526 kcal/mol

Physical Properties
Molecular Weight: 336.388 g/mol	logS: -4.10472	SlogP: 2.5725	Reactive groups: 0

Topological Properties
Globularity: 0.0877546	Sterimol/B1: 2.86878	Sterimol/B2: 4.32403	Sterimol/B3: 4.97208
Sterimol/B4: 7.42209	Sterimol/L: 17.9394

Surface and Volume Properties
Accessible surface: 637.109	Positive charged surface: 451.778	Negative charged surface: 185.33	Volume: 327.25
Hydrophobic surface: 456.675	Hydrophilic surface: 180.434

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.