MMsINC Database Search


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MMsINC code: MMs01315457

Type: Neutral
Formula: C₁₆H₁₄N₂O₇

SMILES:

O(C)c1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)c1ccc(O)cc1

InChI:

InChI=1/C16H14N2O7/c1-24-14-7-4-11(18(22)23)8-13(14)17-15(20)9-25-16(21)10-2-5-12(19)6-3-10/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)=109.411 kcal/mol

Physical Properties
Molecular Weight: 346.295 g/mol	logS: -4.2417	SlogP: 2.1045	Reactive groups: 0

Topological Properties
Globularity: 0.0134832	Sterimol/B1: 2.42116	Sterimol/B2: 2.57016	Sterimol/B3: 3.51911
Sterimol/B4: 8.5464	Sterimol/L: 17.472

Surface and Volume Properties
Accessible surface: 591.856	Positive charged surface: 339.973	Negative charged surface: 251.883	Volume: 295.75
Hydrophobic surface: 372.11	Hydrophilic surface: 219.746

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