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MMsINC code: MMs02335495

Type: Neutral
Formula: C₁₄H₁₆N₂O₆

SMILES:

OC(=O)C(NC(=O)c1ccc(N(C=O)C)cc1)CCC(O)=O

InChI:

InChI=1/C14H16N2O6/c1-16(8-17)10-4-2-9(3-5-10)13(20)15-11(14(21)22)6-7-12(18)19/h2-5,8,11H,6-7H2,1H3,(H,15,20)(H,18,19)(H,21,22)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1361 kcal/mol

Physical Properties
Molecular Weight: 308.29 g/mol	logS: -1.59876	SlogP: 0.327	Reactive groups: 0

Topological Properties
Globularity: 0.0670506	Sterimol/B1: 2.47273	Sterimol/B2: 3.92471	Sterimol/B3: 4.16411
Sterimol/B4: 6.33261	Sterimol/L: 15.7559

Surface and Volume Properties
Accessible surface: 537.981	Positive charged surface: 324.844	Negative charged surface: 213.137	Volume: 271.375
Hydrophobic surface: 262.931	Hydrophilic surface: 275.05

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs02335496
NCID-ZINC01707251