MMsINC Database Search


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MMsINC code: MMs01585242

Type: Neutral
Formula: C₂₂H₁₅NO₇

SMILES:

o1c(ccc1\C=C(/C(=O)c1ccccc1)\C(=O)C(OC)=O)-c1ccccc1[N+](=O)[
O-]

InChI:

InChI=1/C22H15NO7/c1-29-22(26)21(25)17(20(24)14-7-3-2-4-8-14)13-15-11-12-19(30-15)16-9-5-6-10-18(16)23(27)28/h2-13H,1H3/b17-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.08 kcal/mol

Physical Properties
Molecular Weight: 405.362 g/mol	logS: -7.6496	SlogP: 3.8632	Reactive groups: 1

Topological Properties
Globularity: 0.118315	Sterimol/B1: 2.05516	Sterimol/B2: 3.97064	Sterimol/B3: 4.68985
Sterimol/B4: 9.24067	Sterimol/L: 17.0996

Surface and Volume Properties
Accessible surface: 622.13	Positive charged surface: 320.754	Negative charged surface: 301.375	Volume: 357.75
Hydrophobic surface: 513.045	Hydrophilic surface: 109.085

Pharmacophoric Properties
Hydrogen bond donors: 0	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.