MMsINC Database Search


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MMsINC code: MMs00799557

Type: Neutral
Formula: C₂₂H₂₁NO₃

SMILES:

O(Cc1ccccc1)c1ccccc1C(=O)Nc1ccc(OC)cc1C

InChI:

InChI=1/C22H21NO3/c1-16-14-18(25-2)12-13-20(16)23-22(24)19-10-6-7-11-21(19)26-15-17-8-4-3-5-9-17/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)=120.04 kcal/mol

Physical Properties
Molecular Weight: 347.414 g/mol	logS: -5.384	SlogP: 5.10132	Reactive groups: 0

Topological Properties
Globularity: 0.060546	Sterimol/B1: 3.06217	Sterimol/B2: 4.40946	Sterimol/B3: 4.79772
Sterimol/B4: 8.75412	Sterimol/L: 14.0224

Surface and Volume Properties
Accessible surface: 639.547	Positive charged surface: 402.397	Negative charged surface: 237.149	Volume: 348.375
Hydrophobic surface: 602.327	Hydrophilic surface: 37.22

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.