MMsINC Database Search


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MMsINC code: MMs03540083

Type: Ionized
Formula: C₁₆H₈NO₇-

SMILES:

O1c2cc(c3c(c4c(cc3[N+](=O)[O-])c(O)ccc4)c2OC1)C(=O)[O-]

InChI:

InChI=1/C16H9NO7/c18-11-3-1-2-7-8(11)4-10(17(21)22)13-9(16(19)20)5-12-15(14(7)13)24-6-23-12/h1-5,18H,6H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4533 kcal/mol

Physical Properties
Molecular Weight: 326.24 g/mol	logS: -5.75387	SlogP: 1.699	Reactive groups: 0

Topological Properties
Globularity: 0.0300624	Sterimol/B1: 3.05914	Sterimol/B2: 3.41722	Sterimol/B3: 3.43833
Sterimol/B4: 8.18432	Sterimol/L: 12.4497

Surface and Volume Properties
Accessible surface: 473.514	Positive charged surface: 205.427	Negative charged surface: 247.899	Volume: 260.5
Hydrophobic surface: 252.292	Hydrophilic surface: 221.222

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs03540082
PUBCHEM-ZINC06093915