MMsINC Database Search


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MMsINC code: MMs01699718

Type: Neutral
Formula: C₂₁H₁₉NO₃

SMILES:

O(Cc1ccc(cc1)C(=O)Nc1cc(OC)ccc1)c1ccccc1

InChI:

InChI=1/C21H19NO3/c1-24-20-9-5-6-18(14-20)22-21(23)17-12-10-16(11-13-17)15-25-19-7-3-2-4-8-19/h2-14H,15H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.396 kcal/mol

Physical Properties
Molecular Weight: 333.387 g/mol	logS: -5.22353	SlogP: 4.7929	Reactive groups: 0

Topological Properties
Globularity: 0.0233029	Sterimol/B1: 2.48322	Sterimol/B2: 3.25207	Sterimol/B3: 3.40441
Sterimol/B4: 5.88904	Sterimol/L: 21.333

Surface and Volume Properties
Accessible surface: 621.85	Positive charged surface: 377.283	Negative charged surface: 244.568	Volume: 329.25
Hydrophobic surface: 563.455	Hydrophilic surface: 58.395

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.