MMsINC Database Search


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MMsINC code: MMs01073570

Type: Ionized
Formula: C₁₇H₁₀NO₇-

SMILES:

Oc1ccc(cc1N1C(=O)c2c(ccc(c2)C(=O)[O-])C1=O)C(OC)=O

InChI:

InChI=1/C17H11NO7/c1-25-17(24)9-3-5-13(19)12(7-9)18-14(20)10-4-2-8(16(22)23)6-11(10)15(18)21/h2-7,19H,1H3,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4117 kcal/mol

Physical Properties
Molecular Weight: 340.267 g/mol	logS: -4.00822	SlogP: 0.3429	Reactive groups: 0

Topological Properties
Globularity: 0.00507882	Sterimol/B1: 2.47137	Sterimol/B2: 2.47391	Sterimol/B3: 3.06635
Sterimol/B4: 6.45355	Sterimol/L: 18.1515

Surface and Volume Properties
Accessible surface: 533.867	Positive charged surface: 278.371	Negative charged surface: 255.496	Volume: 282.375
Hydrophobic surface: 311.207	Hydrophilic surface: 222.66

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

search links for this molecule:

Parent related molecule:

MMs01073569
CHEMSTAR-ZINC00190793