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MMsINC code: MMs02298355

Type: Ionized
Formula: C₁₄H₁₀N₂O₆-2

SMILES:

Oc1cc(-c2cc(O)c(N)cc2C(=O)[O-])c(cc1N)C(=O)[O-]

InChI:

InChI=1/C14H12N2O6/c15-9-1-7(13(19)20)5(3-11(9)17)6-4-12(18)10(16)2-8(6)14(21)22/h1-4,17-18H,15-16H2,(H,19,20)(H,21,22)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7094 kcal/mol

Physical Properties
Molecular Weight: 302.242 g/mol	logS: -2.98882	SlogP: -1.3438	Reactive groups: 0

Topological Properties
Globularity: 0.0910308	Sterimol/B1: 2.40843	Sterimol/B2: 4.34461	Sterimol/B3: 5.02763
Sterimol/B4: 5.83514	Sterimol/L: 13.8423

Surface and Volume Properties
Accessible surface: 480.964	Positive charged surface: 247.75	Negative charged surface: 231.823	Volume: 251.75
Hydrophobic surface: 136.217	Hydrophilic surface: 344.747

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	Acid groups: 4	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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Parent related molecule:

MMs02298354
NCID-ZINC01661218