MMsINC Database Search


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MMsINC code: MMs00395924

Type: Neutral
Formula: C₂₂H₁₅NO₄

SMILES:

Oc1c2c(ccc1C(=O)Nc1ccc(cc1)C)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C22H15NO4/c1-12-6-8-13(9-7-12)23-22(27)17-11-10-16-18(21(17)26)20(25)15-5-3-2-4-14(15)19(16)24/h2-11,26H,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.255 kcal/mol

Physical Properties
Molecular Weight: 357.365 g/mol	logS: -5.96696	SlogP: 3.72832	Reactive groups: 0

Topological Properties
Globularity: 0.00821658	Sterimol/B1: 2.51457	Sterimol/B2: 2.90259	Sterimol/B3: 3.57368
Sterimol/B4: 5.3248	Sterimol/L: 19.8778

Surface and Volume Properties
Accessible surface: 592.776	Positive charged surface: 331.264	Negative charged surface: 261.512	Volume: 328.75
Hydrophobic surface: 461.001	Hydrophilic surface: 131.775

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.