MMsINC Database Search


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MMsINC code: MMs00650497

Type: Neutral
Formula: C₂₄H₂₁NO₄

SMILES:

O(C(=O)c1cc(NC(=O)C)c(cc1)C)CC(=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C24H21NO4/c1-16-8-9-21(14-22(16)25-17(2)26)24(28)29-15-23(27)20-12-10-19(11-13-20)18-6-4-3-5-7-18/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)=121.169 kcal/mol

Physical Properties
Molecular Weight: 387.435 g/mol	logS: -6.66216	SlogP: 4.66012	Reactive groups: 0

Topological Properties
Globularity: 0.00316911	Sterimol/B1: 2.50851	Sterimol/B2: 2.56921	Sterimol/B3: 2.83716
Sterimol/B4: 7.48766	Sterimol/L: 22.4385

Surface and Volume Properties
Accessible surface: 688.625	Positive charged surface: 368.416	Negative charged surface: 310.376	Volume: 377.125
Hydrophobic surface: 572.615	Hydrophilic surface: 116.01

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.