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MMsINC code: MMs01481251

Type: Neutral
Formula: C₁₈H₁₆N₂O₇

SMILES:

O1c2c(cc([N+](=O)[O-])cc2COC(=O)CNC(=O)c2ccccc2)COC1

InChI:

InChI=1/C18H16N2O7/c21-16(8-19-18(22)12-4-2-1-3-5-12)26-10-14-7-15(20(23)24)6-13-9-25-11-27-17(13)14/h1-7H,8-11H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.0111 kcal/mol

Physical Properties
Molecular Weight: 372.333 g/mol	logS: -4.51823	SlogP: 2.4673	Reactive groups: 1

Topological Properties
Globularity: 0.00585672	Sterimol/B1: 2.46257	Sterimol/B2: 2.72307	Sterimol/B3: 4.40525
Sterimol/B4: 6.96767	Sterimol/L: 19.2314

Surface and Volume Properties
Accessible surface: 627.81	Positive charged surface: 353.137	Negative charged surface: 274.673	Volume: 322
Hydrophobic surface: 402.947	Hydrophilic surface: 224.863

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.