MMsINC Database Search


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MMsINC code: MMs01702173

Type: Neutral
Formula: C₂₂H₂₁NO₃

SMILES:

O(C)c1cc(ccc1OC)CC(=O)Nc1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C22H21NO3/c1-25-20-13-8-16(14-21(20)26-2)15-22(24)23-19-11-9-18(10-12-19)17-6-4-3-5-7-17/h3-14H,15H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.245 kcal/mol

Physical Properties
Molecular Weight: 347.414 g/mol	logS: -5.94348	SlogP: 4.55197	Reactive groups: 0

Topological Properties
Globularity: 0.069989	Sterimol/B1: 2.14916	Sterimol/B2: 4.20949	Sterimol/B3: 4.90682
Sterimol/B4: 7.35989	Sterimol/L: 19.1669

Surface and Volume Properties
Accessible surface: 638.659	Positive charged surface: 421.816	Negative charged surface: 206.641	Volume: 346.625
Hydrophobic surface: 582.317	Hydrophilic surface: 56.342

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.