MMsINC Database Search


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MMsINC code: MMs03167876

Type: Neutral
Formula: C₁₇H₂₄N₂O₅

SMILES:

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

InChI:

InChI=1/C17H24N2O5/c1-3-4-10-14(16(21)23-2)19-15(20)11-18-17(22)24-12-13-8-6-5-7-9-13/h5-9,14H,3-4,10-12H2,1-2H3,(H,18,22)(H,19,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.9912 kcal/mol

Physical Properties
Molecular Weight: 336.388 g/mol	logS: -3.74799	SlogP: 2.0272	Reactive groups: 0

Topological Properties
Globularity: 0.0388774	Sterimol/B1: 1.9951	Sterimol/B2: 3.14485	Sterimol/B3: 4.24423
Sterimol/B4: 9.95545	Sterimol/L: 18.9052

Surface and Volume Properties
Accessible surface: 668.081	Positive charged surface: 464.375	Negative charged surface: 203.706	Volume: 329.5
Hydrophobic surface: 500.924	Hydrophilic surface: 167.157

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.