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MMsINC code: MMs01076534

Type: Ionized
Formula: C₂₁H₁₃N₂O₅-

SMILES:

O(c1cc(N)ccc1)c1cc2c(cc1)C(=O)N(C2=O)c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C21H14N2O5/c22-13-4-2-6-15(10-13)28-16-7-8-17-18(11-16)20(25)23(19(17)24)14-5-1-3-12(9-14)21(26)27/h1-11H,22H2,(H,26,27)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8192 kcal/mol

Physical Properties
Molecular Weight: 373.344 g/mol	logS: -5.49203	SlogP: 2.2252	Reactive groups: 0

Topological Properties
Globularity: 0.0585543	Sterimol/B1: 2.52396	Sterimol/B2: 3.36791	Sterimol/B3: 4.9479
Sterimol/B4: 7.80495	Sterimol/L: 18.1002

Surface and Volume Properties
Accessible surface: 605.587	Positive charged surface: 309.49	Negative charged surface: 296.097	Volume: 332.75
Hydrophobic surface: 383.194	Hydrophilic surface: 222.393

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs01076533
CHEMSTAR-ZINC00827826