MMsINC Database Search


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MMsINC code: MMs02313092

Type: Neutral
Formula: C₁₇H₂₄N₂O₅

SMILES:

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

InChI:

InChI=1/C17H24N2O5/c1-4-12(2)15(16(21)23-3)19-14(20)10-18-17(22)24-11-13-8-6-5-7-9-13/h5-9,12,15H,4,10-11H2,1-3H3,(H,18,22)(H,19,20)/t12-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4702 kcal/mol

Physical Properties
Molecular Weight: 336.388 g/mol	logS: -3.43454	SlogP: 1.8831	Reactive groups: 0

Topological Properties
Globularity: 0.0533848	Sterimol/B1: 2.25909	Sterimol/B2: 3.15368	Sterimol/B3: 5.11301
Sterimol/B4: 6.65971	Sterimol/L: 19.8481

Surface and Volume Properties
Accessible surface: 639.869	Positive charged surface: 431.725	Negative charged surface: 208.144	Volume: 328.25
Hydrophobic surface: 461.568	Hydrophilic surface: 178.301

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.