MMsINC Database Search


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MMsINC code: MMs03160048

Type: Neutral
Formula: C₁₆H₂₄N₂O₅

SMILES:

o1cccc1CNC(=O)CCC(=O)NC(CC(C)C)C(OC)=O

InChI:

InChI=1/C16H24N2O5/c1-11(2)9-13(16(21)22-3)18-15(20)7-6-14(19)17-10-12-5-4-8-23-12/h4-5,8,11,13H,6-7,9-10H2,1-3H3,(H,17,19)(H,18,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1217 kcal/mol

Physical Properties
Molecular Weight: 324.377 g/mol	logS: -3.18658	SlogP: 1.6463	Reactive groups: 0

Topological Properties
Globularity: 0.0466862	Sterimol/B1: 1.969	Sterimol/B2: 3.22044	Sterimol/B3: 5.24159
Sterimol/B4: 7.9737	Sterimol/L: 18.2308

Surface and Volume Properties
Accessible surface: 641.023	Positive charged surface: 429.815	Negative charged surface: 211.208	Volume: 317
Hydrophobic surface: 467.648	Hydrophilic surface: 173.375

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.