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MMsINC code: MMs01084179

Type: Neutral
Formula: C₁₆H₁₈N₂O₆

SMILES:

O(C)c1cc2c([nH]c(C(O)=O)c2CCNC(=O)CCC(O)=O)cc1

InChI:

InChI=1/C16H18N2O6/c1-24-9-2-3-12-11(8-9)10(15(18-12)16(22)23)6-7-17-13(19)4-5-14(20)21/h2-3,8,18H,4-7H2,1H3,(H,17,19)(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.077 kcal/mol

Physical Properties
Molecular Weight: 334.328 g/mol	logS: -1.81476	SlogP: 1.39817	Reactive groups: 0

Topological Properties
Globularity: 0.0374983	Sterimol/B1: 2.54815	Sterimol/B2: 3.21536	Sterimol/B3: 3.23658
Sterimol/B4: 10.5327	Sterimol/L: 17.5504

Surface and Volume Properties
Accessible surface: 593.133	Positive charged surface: 394.691	Negative charged surface: 193.433	Volume: 300.375
Hydrophobic surface: 320.611	Hydrophilic surface: 272.522

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

MMs01084180
CHEMSTAR-ZINC03147643