MMsINC Database Search


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MMsINC code: MMs01381423

Type: Neutral
Formula: C₁₇H₁₄N₂O₅

SMILES:

o1c2c(cc1C(=O)c1[nH]c(C)c(C(=O)C)c1C)cc([N+](=O)[O-])cc2

InChI:

InChI=1/C17H14N2O5/c1-8-15(10(3)20)9(2)18-16(8)17(21)14-7-11-6-12(19(22)23)4-5-13(11)24-14/h4-7,18H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0967 kcal/mol

Physical Properties
Molecular Weight: 326.308 g/mol	logS: -5.22844	SlogP: 3.71954	Reactive groups: 0

Topological Properties
Globularity: 0.0185333	Sterimol/B1: 2.12654	Sterimol/B2: 2.93239	Sterimol/B3: 3.46439
Sterimol/B4: 7.18255	Sterimol/L: 17.6791

Surface and Volume Properties
Accessible surface: 556.075	Positive charged surface: 272.024	Negative charged surface: 278.728	Volume: 289.75
Hydrophobic surface: 385.71	Hydrophilic surface: 170.365

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.