MMsINC Database Search


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MMsINC code: MMs00561053

Type: Ionized
Formula: C₁₇H₁₃N₂O₇-

SMILES:

O1c2cc(ccc2OC1)C(=O)NC(CC(=O)[O-])c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C17H14N2O7/c20-16(21)8-13(10-2-1-3-12(6-10)19(23)24)18-17(22)11-4-5-14-15(7-11)26-9-25-14/h1-7,13H,8-9H2,(H,18,22)(H,20,21)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4843 kcal/mol

Physical Properties
Molecular Weight: 357.298 g/mol	logS: -4.18245	SlogP: 1.0301	Reactive groups: 0

Topological Properties
Globularity: 0.0882894	Sterimol/B1: 2.50149	Sterimol/B2: 4.45798	Sterimol/B3: 6.0167
Sterimol/B4: 6.47638	Sterimol/L: 16.0883

Surface and Volume Properties
Accessible surface: 575.959	Positive charged surface: 274.139	Negative charged surface: 301.82	Volume: 302.5
Hydrophobic surface: 318.076	Hydrophilic surface: 257.883

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs00561052
CHEMBLOCK-ZINC04601998