MMsINC Database Search


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MMsINC code: MMs02497351

Type: Neutral
Formula: C₁₅H₂₄N₂O₅

SMILES:

O1C(CO)C(O)CC1N1C=C(CCCCCC)C(=O)NC1=O

InChI:

InChI=1/C15H24N2O5/c1-2-3-4-5-6-10-8-17(15(21)16-14(10)20)13-7-11(19)12(9-18)22-13/h8,11-13,18-19H,2-7,9H2,1H3,(H,16,20,21)/t11-,12+,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.2822 kcal/mol

Physical Properties
Molecular Weight: 312.366 g/mol	logS: -2.86901	SlogP: 0.8607	Reactive groups: 0

Topological Properties
Globularity: 0.0616325	Sterimol/B1: 3.33187	Sterimol/B2: 3.79736	Sterimol/B3: 3.93446
Sterimol/B4: 5.93376	Sterimol/L: 17.9507

Surface and Volume Properties
Accessible surface: 584.652	Positive charged surface: 432.112	Negative charged surface: 152.539	Volume: 297.25
Hydrophobic surface: 354.783	Hydrophilic surface: 229.869

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.