MMsINC Database Search


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MMsINC code: MMs00347745

Type: Neutral
Formula: C₂₂H₁₉NO₄

SMILES:

O1C2=C(C(CC1=O)c1ccc(OCC=C)cc1)C(=O)N(c1c2cccc1)C

InChI:

InChI=1/C22H19NO4/c1-3-12-26-15-10-8-14(9-11-15)17-13-19(24)27-21-16-6-4-5-7-18(16)23(2)22(25)20(17)21/h3-11,17H,1,12-13H2,2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.876 kcal/mol

Physical Properties
Molecular Weight: 361.397 g/mol	logS: -5.19402	SlogP: 3.6696	Reactive groups: 0

Topological Properties
Globularity: 0.100841	Sterimol/B1: 2.16269	Sterimol/B2: 2.49135	Sterimol/B3: 4.97884
Sterimol/B4: 8.7852	Sterimol/L: 17.362

Surface and Volume Properties
Accessible surface: 607.954	Positive charged surface: 375.759	Negative charged surface: 232.195	Volume: 341.375
Hydrophobic surface: 466.398	Hydrophilic surface: 141.556

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.