MMsINC Database Search


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MMsINC code: MMs01711139

Type: Neutral
Formula: C₂₄H₂₁NO₆

SMILES:

O(c1cc(ccc1)C(OCC(=O)Nc1ccccc1C(OCC)=O)=O)c1ccccc1

InChI:

InChI=1/C24H21NO6/c1-2-29-24(28)20-13-6-7-14-21(20)25-22(26)16-30-23(27)17-9-8-12-19(15-17)31-18-10-4-3-5-11-18/h3-15H,2,16H2,1H3,(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.34 kcal/mol

Physical Properties
Molecular Weight: 419.433 g/mol	logS: -6.25469	SlogP: 4.4511	Reactive groups: 0

Topological Properties
Globularity: 0.0444564	Sterimol/B1: 2.54662	Sterimol/B2: 3.31282	Sterimol/B3: 5.25171
Sterimol/B4: 8.76437	Sterimol/L: 21.7192

Surface and Volume Properties
Accessible surface: 740.876	Positive charged surface: 444.934	Negative charged surface: 295.941	Volume: 393.25
Hydrophobic surface: 617.615	Hydrophilic surface: 123.261

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.