MMsINC Database Search


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MMsINC code: MMs02775188

Type: Neutral
Formula: C₂₂H₁₇NO₆

SMILES:

O(C(=O)c1cc(ccc1)COC(=O)Cc1ccc([N+](=O)[O-])cc1)c1ccccc1

InChI:

InChI=1/C22H17NO6/c24-21(14-16-9-11-19(12-10-16)23(26)27)28-15-17-5-4-6-18(13-17)22(25)29-20-7-2-1-3-8-20/h1-13H,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.792 kcal/mol

Physical Properties
Molecular Weight: 391.379 g/mol	logS: -6.50027	SlogP: 4.36627	Reactive groups: 1

Topological Properties
Globularity: 0.0260796	Sterimol/B1: 2.3198	Sterimol/B2: 3.25428	Sterimol/B3: 3.37466
Sterimol/B4: 8.2781	Sterimol/L: 22.0263

Surface and Volume Properties
Accessible surface: 687.332	Positive charged surface: 353.804	Negative charged surface: 333.528	Volume: 357.375
Hydrophobic surface: 535.591	Hydrophilic surface: 151.741

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.