MMsINC Database Search


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MMsINC code: MMs02341662

Type: Neutral
Formula: C₁₈H₁₆N₂O₇

SMILES:

O1CCOC1(CNC(=O)c1ccccc1[N+](=O)[O-])c1cc2OCOc2cc1

InChI:

InChI=1/C18H16N2O7/c21-17(13-3-1-2-4-14(13)20(22)23)19-10-18(26-7-8-27-18)12-5-6-15-16(9-12)25-11-24-15/h1-6,9H,7-8,10-11H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.869 kcal/mol

Physical Properties
Molecular Weight: 372.333 g/mol	logS: -4.53432	SlogP: 2.2646	Reactive groups: 0

Topological Properties
Globularity: 0.167548	Sterimol/B1: 2.46335	Sterimol/B2: 5.57096	Sterimol/B3: 6.21777
Sterimol/B4: 6.26845	Sterimol/L: 14.4286

Surface and Volume Properties
Accessible surface: 591.999	Positive charged surface: 364.757	Negative charged surface: 227.242	Volume: 317.625
Hydrophobic surface: 433.08	Hydrophilic surface: 158.919

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.