MMsINC Database Search


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MMsINC code: MMs00691819

Type: Neutral
Formula: C₂₅H₂₁NO₃

SMILES:

O(C)c1ccc(cc1)C(=O)NC(c1c2c(ccc1O)cccc2)c1ccccc1

InChI:

InChI=1/C25H21NO3/c1-29-20-14-11-19(12-15-20)25(28)26-24(18-8-3-2-4-9-18)23-21-10-6-5-7-17(21)13-16-22(23)27/h2-16,24,27H,1H3,(H,26,28)/t24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.764 kcal/mol

Physical Properties
Molecular Weight: 383.447 g/mol	logS: -6.63312	SlogP: 5.1689	Reactive groups: 0

Topological Properties
Globularity: 0.166999	Sterimol/B1: 3.27809	Sterimol/B2: 4.22844	Sterimol/B3: 5.14024
Sterimol/B4: 8.32528	Sterimol/L: 17.2539

Surface and Volume Properties
Accessible surface: 636.287	Positive charged surface: 367.348	Negative charged surface: 260.741	Volume: 376.625
Hydrophobic surface: 578.328	Hydrophilic surface: 57.959

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.