MMsINC Database Search


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MMsINC code: MMs00715331

Type: Neutral
Formula: C₂₇H₁₆N₂O₉

SMILES:

O(C(=O)c1ccc([N+](=O)[O-])cc1)c1cc(OC(=O)c2ccc([N+](=O)[O-])
cc2)ccc1C(=O)c1ccccc1

InChI:

InChI=1/C27H16N2O9/c30-25(17-4-2-1-3-5-17)23-15-14-22(37-26(31)18-6-10-20(11-7-18)28(33)34)16-24(23)38-27(32)19-8-12-21(13-9-19)29(35)36/h1-16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=188.593 kcal/mol

Physical Properties
Molecular Weight: 512.43 g/mol	logS: -9.26627	SlogP: 5.1724	Reactive groups: 0

Topological Properties
Globularity: 0.10245	Sterimol/B1: 2.097	Sterimol/B2: 2.44895	Sterimol/B3: 6.20239
Sterimol/B4: 11.1088	Sterimol/L: 19.8659

Surface and Volume Properties
Accessible surface: 782.92	Positive charged surface: 324.151	Negative charged surface: 458.769	Volume: 436.5
Hydrophobic surface: 540.504	Hydrophilic surface: 242.416

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 3	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.