MMsINC Database Search


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MMsINC code: MMs00666539

Type: Neutral
Formula: C₂₂H₁₉NO₄

SMILES:

o1cccc1\C=C(/NC(=O)c1ccc(cc1)C)\C(OCc1ccccc1)=O

InChI:

InChI=1/C22H19NO4/c1-16-9-11-18(12-10-16)21(24)23-20(14-19-8-5-13-26-19)22(25)27-15-17-6-3-2-4-7-17/h2-14H,15H2,1H3,(H,23,24)/b20-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.404 kcal/mol

Physical Properties
Molecular Weight: 361.397 g/mol	logS: -6.27184	SlogP: 4.36872	Reactive groups: 0

Topological Properties
Globularity: 0.047453	Sterimol/B1: 3.51698	Sterimol/B2: 3.5493	Sterimol/B3: 4.05176
Sterimol/B4: 5.00923	Sterimol/L: 19.271

Surface and Volume Properties
Accessible surface: 614.671	Positive charged surface: 353.474	Negative charged surface: 261.196	Volume: 347.625
Hydrophobic surface: 539.201	Hydrophilic surface: 75.47

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.