MMsINC Database Search


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MMsINC code: MMs01525756

Type: Neutral
Formula: C₁₇H₁₆N₂O₇

SMILES:

O(C)c1ccccc1C(OCC(=O)Nc1cc([N+](=O)[O-])ccc1OC)=O

InChI:

InChI=1/C17H16N2O7/c1-24-14-6-4-3-5-12(14)17(21)26-10-16(20)18-13-9-11(19(22)23)7-8-15(13)25-2/h3-9H,10H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.086 kcal/mol

Physical Properties
Molecular Weight: 360.322 g/mol	logS: -4.65403	SlogP: 2.4075	Reactive groups: 0

Topological Properties
Globularity: 0.0186773	Sterimol/B1: 2.55457	Sterimol/B2: 3.37372	Sterimol/B3: 3.61271
Sterimol/B4: 7.79752	Sterimol/L: 16.883

Surface and Volume Properties
Accessible surface: 618.824	Positive charged surface: 386.165	Negative charged surface: 232.659	Volume: 315.5
Hydrophobic surface: 452.607	Hydrophilic surface: 166.217

Pharmacophoric Properties
Hydrogen bond donors: 1	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.