MMsINC Database Search


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MMsINC code: MMs00913737

Type: Neutral
Formula: C₁₆H₂₂N₂O₅

SMILES:

O(Cc1ccccc1)C(=O)CNC(=O)CNC(OC(C)(C)C)=O

InChI:

InChI=1/C16H22N2O5/c1-16(2,3)23-15(21)18-9-13(19)17-10-14(20)22-11-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,17,19)(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.276 kcal/mol

Physical Properties
Molecular Weight: 322.361 g/mol	logS: -3.1702	SlogP: 1.6371	Reactive groups: 1

Topological Properties
Globularity: 0.0288293	Sterimol/B1: 2.39033	Sterimol/B2: 2.9053	Sterimol/B3: 4.12244
Sterimol/B4: 4.86385	Sterimol/L: 21.7188

Surface and Volume Properties
Accessible surface: 629.925	Positive charged surface: 410.802	Negative charged surface: 219.123	Volume: 311.125
Hydrophobic surface: 423.719	Hydrophilic surface: 206.206

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

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.