MMsINC Database Search


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MMsINC code: MMs00928858

Type: Neutral
Formula: C₁₆H₂₀N₂O₆

SMILES:

O(C(=O)CNC(=O)c1ccc(cc1)C(=O)NCC(OCC)=O)CC

InChI:

InChI=1/C16H20N2O6/c1-3-23-13(19)9-17-15(21)11-5-7-12(8-6-11)16(22)18-10-14(20)24-4-2/h5-8H,3-4,9-10H2,1-2H3,(H,17,21)(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5361 kcal/mol

Physical Properties
Molecular Weight: 336.344 g/mol	logS: -3.1479	SlogP: 0.2724	Reactive groups: 1

Topological Properties
Globularity: 0.00675614	Sterimol/B1: 2.37627	Sterimol/B2: 2.37647	Sterimol/B3: 2.53012
Sterimol/B4: 7.93519	Sterimol/L: 21.4739

Surface and Volume Properties
Accessible surface: 646.536	Positive charged surface: 426.072	Negative charged surface: 220.464	Volume: 310.75
Hydrophobic surface: 418.066	Hydrophilic surface: 228.47

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.