MMsINC Database Search


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MMsINC code: MMs00650460

Type: Neutral
Formula: C₂₄H₂₁NO₄

SMILES:

O(C(=O)c1ccc(NC(=O)c2ccccc2)cc1)C(C(=O)c1ccc(cc1)C)C

InChI:

InChI=1/C24H21NO4/c1-16-8-10-18(11-9-16)22(26)17(2)29-24(28)20-12-14-21(15-13-20)25-23(27)19-6-4-3-5-7-19/h3-15,17H,1-2H3,(H,25,27)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.813 kcal/mol

Physical Properties
Molecular Weight: 387.435 g/mol	logS: -6.63698	SlogP: 4.67552	Reactive groups: 0

Topological Properties
Globularity: 0.0196539	Sterimol/B1: 2.243	Sterimol/B2: 3.89216	Sterimol/B3: 3.99458
Sterimol/B4: 5.36178	Sterimol/L: 23.7881

Surface and Volume Properties
Accessible surface: 699.331	Positive charged surface: 375.176	Negative charged surface: 324.155	Volume: 376.5
Hydrophobic surface: 580.792	Hydrophilic surface: 118.539

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.