MMsINC Database Search


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MMsINC code: MMs01478775

Type: Neutral
Formula: C₂₄H₂₁NO₆

SMILES:

O(C)c1cc(OC)ccc1NC(=O)COC(=O)c1ccccc1C(=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.439 kcal/mol

Physical Properties
Molecular Weight: 419.433 g/mol	logS: -5.93661	SlogP: 3.7303	Reactive groups: 0

Topological Properties
Globularity: 0.0334739	Sterimol/B1: 4.03065	Sterimol/B2: 4.06534	Sterimol/B3: 4.27494
Sterimol/B4: 8.26024	Sterimol/L: 18.492

Surface and Volume Properties
Accessible surface: 721.15	Positive charged surface: 467.736	Negative charged surface: 253.414	Volume: 392.5
Hydrophobic surface: 613.493	Hydrophilic surface: 107.657

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.