MMsINC Database Search


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MMsINC code: MMs00650546

Type: Neutral
Formula: C₂₄H₂₁NO₄

SMILES:

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

InChI:

InChI=1/C24H21NO4/c1-2-23(27)25-21-14-12-20(13-15-21)24(28)29-16-22(26)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-15H,2,16H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.79 kcal/mol

Physical Properties
Molecular Weight: 387.435 g/mol	logS: -6.70346	SlogP: 4.7418	Reactive groups: 0

Topological Properties
Globularity: 0.00441855	Sterimol/B1: 2.27195	Sterimol/B2: 2.55031	Sterimol/B3: 3.19061
Sterimol/B4: 6.98251	Sterimol/L: 24.5565

Surface and Volume Properties
Accessible surface: 711.577	Positive charged surface: 389.334	Negative charged surface: 310.312	Volume: 377.125
Hydrophobic surface: 572.986	Hydrophilic surface: 138.591

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.