MMsINC Database Search


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MMsINC code: MMs00555248

Type: Neutral
Formula: C₂₂H₁₅NO₄

SMILES:

Oc1c2c(ccc1C(=O)Nc1cc(ccc1)C)C(=O)c1c(cccc1)C2=O

InChI:

InChI=1/C22H15NO4/c1-12-5-4-6-13(11-12)23-22(27)17-10-9-16-18(21(17)26)20(25)15-8-3-2-7-14(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)=115.582 kcal/mol

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

Topological Properties
Globularity: 0.0151088	Sterimol/B1: 2.22066	Sterimol/B2: 2.28587	Sterimol/B3: 3.67235
Sterimol/B4: 6.79176	Sterimol/L: 18.9407

Surface and Volume Properties
Accessible surface: 585.804	Positive charged surface: 329.177	Negative charged surface: 256.627	Volume: 327.625
Hydrophobic surface: 455.517	Hydrophilic surface: 130.287

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.