MMsINC Database Search


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MMsINC code: MMs01475259

Type: Neutral
Formula: C₁₈H₁₆N₂O₈

SMILES:

O(C)c1cc(C(OCC(=O)NC(=O)c2ccccc2)=O)c([N+](=O)[O-])cc1OC

InChI:

InChI=1/C18H16N2O8/c1-26-14-8-12(13(20(24)25)9-15(14)27-2)18(23)28-10-16(21)19-17(22)11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H,19,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.626 kcal/mol

Physical Properties
Molecular Weight: 388.332 g/mol	logS: -4.98538	SlogP: 1.7254	Reactive groups: 0

Topological Properties
Globularity: 0.00541182	Sterimol/B1: 2.39959	Sterimol/B2: 2.53222	Sterimol/B3: 2.80615
Sterimol/B4: 8.92049	Sterimol/L: 21.0391

Surface and Volume Properties
Accessible surface: 649.563	Positive charged surface: 393.871	Negative charged surface: 255.693	Volume: 334.625
Hydrophobic surface: 451.013	Hydrophilic surface: 198.55

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.