MMsINC Database Search


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MMsINC code: MMs02248893

Type: Neutral
Formula: C₁₄H₁₆N₂O₆

SMILES:

O(C(=O)CNC(=O)c1ccccc1C(=O)NCC(O)=O)CC

InChI:

InChI=1/C14H16N2O6/c1-2-22-12(19)8-16-14(21)10-6-4-3-5-9(10)13(20)15-7-11(17)18/h3-6H,2,7-8H2,1H3,(H,15,20)(H,16,21)(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1371 kcal/mol

Physical Properties
Molecular Weight: 308.29 g/mol	logS: -2.40836	SlogP: -0.2061	Reactive groups: 1

Topological Properties
Globularity: 0.0289987	Sterimol/B1: 2.95682	Sterimol/B2: 3.81142	Sterimol/B3: 4.10112
Sterimol/B4: 7.81485	Sterimol/L: 17.5354

Surface and Volume Properties
Accessible surface: 572.282	Positive charged surface: 366.967	Negative charged surface: 205.315	Volume: 274.625
Hydrophobic surface: 327.767	Hydrophilic surface: 244.515

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs02248894
NCID-ZINC01594569