MMsINC Database Search


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MMsINC code: MMs01775546

Type: Neutral
Formula: C₂₁H₁₂N₂O₈

SMILES:

O1c2c(C(=O)C=C1c1ccccc1)c(O)cc(Oc1ccc([N+](=O)[O-])cc1[N+](=
O)[O-])c2

InChI:

InChI=1/C21H12N2O8/c24-16-9-14(30-18-7-6-13(22(26)27)8-15(18)23(28)29)10-20-21(16)17(25)11-19(31-20)12-4-2-1-3-5-12/h1-11,24H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.431 kcal/mol

Physical Properties
Molecular Weight: 420.333 g/mol	logS: -7.54971	SlogP: 4.6171	Reactive groups: 1

Topological Properties
Globularity: 0.0472249	Sterimol/B1: 3.4316	Sterimol/B2: 3.83845	Sterimol/B3: 5.21896
Sterimol/B4: 6.23403	Sterimol/L: 19.8454

Surface and Volume Properties
Accessible surface: 628.839	Positive charged surface: 270.177	Negative charged surface: 358.662	Volume: 343.75
Hydrophobic surface: 398.574	Hydrophilic surface: 230.265

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0

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Ions/Tautomers related molecules: no related molecules available.