MMsINC Database Search


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MMsINC code: MMs02284302

Type: Ionized
Formula: C₁₇H₁₀NO₇-

SMILES:

O1c2c(ccc(O)c2)C(CC(=O)[O-])=C(c2ccc([N+](=O)[O-])cc2)C1=O

InChI:

InChI=1/C17H11NO7/c19-11-5-6-12-13(8-15(20)21)16(17(22)25-14(12)7-11)9-1-3-10(4-2-9)18(23)24/h1-7,19H,8H2,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8402 kcal/mol

Physical Properties
Molecular Weight: 340.267 g/mol	logS: -5.12457	SlogP: 1.2702	Reactive groups: 0

Topological Properties
Globularity: 0.0674945	Sterimol/B1: 2.38477	Sterimol/B2: 3.64635	Sterimol/B3: 4.40557
Sterimol/B4: 6.44465	Sterimol/L: 16.3516

Surface and Volume Properties
Accessible surface: 523.77	Positive charged surface: 224.291	Negative charged surface: 299.48	Volume: 281.125
Hydrophobic surface: 266.549	Hydrophilic surface: 257.221

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

search links for this molecule:

Parent related molecule:

MMs02284301
NCID-ZINC01642493