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MMsINC code: MMs01616098

Type: Neutral
Formula: C₂₂H₂₁NO₃

SMILES:

O(CC(=O)NCc1ccccc1OC)c1ccccc1-c1ccccc1

InChI:

InChI=1/C22H21NO3/c1-25-20-13-7-5-11-18(20)15-23-22(24)16-26-21-14-8-6-12-19(21)17-9-3-2-4-10-17/h2-14H,15-16H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5089 kcal/mol

Physical Properties
Molecular Weight: 347.414 g/mol	logS: -5.85249	SlogP: 4.3238	Reactive groups: 0

Topological Properties
Globularity: 0.0929511	Sterimol/B1: 2.38676	Sterimol/B2: 5.60154	Sterimol/B3: 6.23139
Sterimol/B4: 7.16532	Sterimol/L: 17.0299

Surface and Volume Properties
Accessible surface: 648.192	Positive charged surface: 414.531	Negative charged surface: 228.918	Volume: 349.625
Hydrophobic surface: 596.681	Hydrophilic surface: 51.511

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.