MMsINC Database Search


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MMsINC code: MMs01087634

Type: Neutral
Formula: C₁₅H₁₂N₂O₆

SMILES:

O(C)c1cc([N+](=O)[O-])c(NC(=O)c2ccccc2C(O)=O)cc1

InChI:

InChI=1/C15H12N2O6/c1-23-9-6-7-12(13(8-9)17(21)22)16-14(18)10-4-2-3-5-11(10)15(19)20/h2-8H,1H3,(H,16,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.538 kcal/mol

Physical Properties
Molecular Weight: 316.269 g/mol	logS: -4.16488	SlogP: 2.5539	Reactive groups: 0

Topological Properties
Globularity: 0.118799	Sterimol/B1: 2.62173	Sterimol/B2: 4.1525	Sterimol/B3: 4.76613
Sterimol/B4: 5.73308	Sterimol/L: 16.1863

Surface and Volume Properties
Accessible surface: 518.091	Positive charged surface: 291.066	Negative charged surface: 227.025	Volume: 269.25
Hydrophobic surface: 335.619	Hydrophilic surface: 182.472

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs01087635
CHEMSTAR-ZINC04016697