MMsINC Database Search


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MMsINC code: MMs02375228

Type: Neutral
Formula: C₂₀H₁₃NO₆

SMILES:

O(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccc(OC(=O)c2ccccc2)cc1

InChI:

InChI=1/C20H13NO6/c22-19(14-4-2-1-3-5-14)26-17-10-12-18(13-11-17)27-20(23)15-6-8-16(9-7-15)21(24)25/h1-13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.612 kcal/mol

Physical Properties
Molecular Weight: 363.325 g/mol	logS: -6.40323	SlogP: 4.0332	Reactive groups: 0

Topological Properties
Globularity: 0.0228104	Sterimol/B1: 3.58774	Sterimol/B2: 3.61496	Sterimol/B3: 3.65034
Sterimol/B4: 3.87285	Sterimol/L: 22.0315

Surface and Volume Properties
Accessible surface: 624.114	Positive charged surface: 290.195	Negative charged surface: 333.919	Volume: 320.875
Hydrophobic surface: 480.96	Hydrophilic surface: 143.154

Pharmacophoric Properties
Hydrogen bond donors: 0	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.