MMsINC Database Search


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MMsINC code: MMs01525642

Type: Neutral
Formula: C₂₁H₁₆N₂O₆

SMILES:

O(c1ccccc1NC(=O)COC(=O)c1cc([N+](=O)[O-])ccc1)c1ccccc1

InChI:

InChI=1/C21H16N2O6/c24-20(14-28-21(25)15-7-6-8-16(13-15)23(26)27)22-18-11-4-5-12-19(18)29-17-9-2-1-3-10-17/h1-13H,14H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.372 kcal/mol

Physical Properties
Molecular Weight: 392.367 g/mol	logS: -6.33598	SlogP: 4.1826	Reactive groups: 0

Topological Properties
Globularity: 0.0276386	Sterimol/B1: 2.55938	Sterimol/B2: 3.30801	Sterimol/B3: 3.80328
Sterimol/B4: 7.83685	Sterimol/L: 21.4369

Surface and Volume Properties
Accessible surface: 667.791	Positive charged surface: 341.906	Negative charged surface: 325.885	Volume: 350.5
Hydrophobic surface: 502.658	Hydrophilic surface: 165.133

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: 1

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Ions/Tautomers related molecules: no related molecules available.