MMsINC Database Search


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MMsINC code: MMs00650421

Type: Neutral
Formula: C₂₄H₂₁NO₆

SMILES:

O(C)c1cc(ccc1)C(=O)COC(=O)c1ccccc1NC(=O)c1cc(OC)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.908 kcal/mol

Physical Properties
Molecular Weight: 419.433 g/mol	logS: -5.93661	SlogP: 3.9958	Reactive groups: 0

Topological Properties
Globularity: 0.0135909	Sterimol/B1: 2.39813	Sterimol/B2: 3.55317	Sterimol/B3: 4.08849
Sterimol/B4: 9.18192	Sterimol/L: 22.2879

Surface and Volume Properties
Accessible surface: 718.783	Positive charged surface: 453.541	Negative charged surface: 265.242	Volume: 393.5
Hydrophobic surface: 608.353	Hydrophilic surface: 110.43

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.