MMsINC Database Search


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MMsINC code: MMs01524604

Type: Neutral
Formula: C₂₃H₂₁NO₄

SMILES:

O(CC(=O)NCc1ccc(OC)cc1)c1ccc(cc1)C(=O)c1ccccc1

InChI:

InChI=1/C23H21NO4/c1-27-20-11-7-17(8-12-20)15-24-22(25)16-28-21-13-9-19(10-14-21)23(26)18-5-3-2-4-6-18/h2-14H,15-16H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.195 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -5.49892	SlogP: 3.8878	Reactive groups: 0

Topological Properties
Globularity: 0.0304688	Sterimol/B1: 2.27514	Sterimol/B2: 2.57028	Sterimol/B3: 4.86442
Sterimol/B4: 6.22415	Sterimol/L: 23.2426

Surface and Volume Properties
Accessible surface: 685.725	Positive charged surface: 420.779	Negative charged surface: 264.946	Volume: 364.5
Hydrophobic surface: 575.82	Hydrophilic surface: 109.905

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.