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MMsINC code: MMs02316711

Type: Neutral
Formula: C₁₈H₁₄N₂O₆

SMILES:

O=C1N(C)C(=CC(C(=O)C(O)=O)=C1CN1C(=O)c2c(cccc2)C1=O)C

InChI:

InChI=1/C18H14N2O6/c1-9-7-12(14(21)18(25)26)13(15(22)19(9)2)8-20-16(23)10-5-3-4-6-11(10)17(20)24/h3-7H,8H2,1-2H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3681 kcal/mol

Physical Properties
Molecular Weight: 354.318 g/mol	logS: -3.58107	SlogP: 0.6087	Reactive groups: 1

Topological Properties
Globularity: 0.14505	Sterimol/B1: 2.33865	Sterimol/B2: 4.51626	Sterimol/B3: 5.74068
Sterimol/B4: 6.76472	Sterimol/L: 14.2759

Surface and Volume Properties
Accessible surface: 541.303	Positive charged surface: 318.28	Negative charged surface: 223.022	Volume: 305.5
Hydrophobic surface: 348.78	Hydrophilic surface: 192.523

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02316712
NCID-ZINC01683128