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MMsINC code: MMs01578538

Type: Neutral
Formula: C₁₈H₁₆N₂O₇

SMILES:

O1c2cc(ccc2OC1)CNC(=O)C(OC(=O)c1cc([N+](=O)[O-])ccc1)C

InChI:

InChI=1/C18H16N2O7/c1-11(27-18(22)13-3-2-4-14(8-13)20(23)24)17(21)19-9-12-5-6-15-16(7-12)26-10-25-15/h2-8,11H,9-10H2,1H3,(H,19,21)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0806 kcal/mol

Physical Properties
Molecular Weight: 372.333 g/mol	logS: -4.77962	SlogP: 2.4516	Reactive groups: 0

Topological Properties
Globularity: 0.0464525	Sterimol/B1: 2.14409	Sterimol/B2: 3.06248	Sterimol/B3: 5.29431
Sterimol/B4: 5.5241	Sterimol/L: 20.6736

Surface and Volume Properties
Accessible surface: 634.094	Positive charged surface: 341.871	Negative charged surface: 292.222	Volume: 323.625
Hydrophobic surface: 398.112	Hydrophilic surface: 235.982

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.