MMsINC Database Search


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MMsINC code: MMs01343218

Type: Neutral
Formula: C₁₆H₁₄N₂O₆

SMILES:

Oc1ccc(cc1)C(OCC(=O)Nc1cc([N+](=O)[O-])c(cc1)C)=O

InChI:

InChI=1/C16H14N2O6/c1-10-2-5-12(8-14(10)18(22)23)17-15(20)9-24-16(21)11-3-6-13(19)7-4-11/h2-8,19H,9H2,1H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.853 kcal/mol

Physical Properties
Molecular Weight: 330.296 g/mol	logS: -4.35179	SlogP: 2.40432	Reactive groups: 0

Topological Properties
Globularity: 0.0155644	Sterimol/B1: 2.55087	Sterimol/B2: 2.93339	Sterimol/B3: 3.56239
Sterimol/B4: 5.88794	Sterimol/L: 18.7874

Surface and Volume Properties
Accessible surface: 574.775	Positive charged surface: 304.156	Negative charged surface: 270.619	Volume: 287.5
Hydrophobic surface: 364.288	Hydrophilic surface: 210.487

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: no related molecules available.