MMsINC Database Search


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MMsINC code: MMs00465434

Type: Neutral
Formula: C₂₃H₁₅NO₃

SMILES:

O(C(=O)C)C=1c2c3n(c4c(c3ccc2)cccc4)C(=O)C=1c1ccccc1

InChI:

InChI=1/C23H15NO3/c1-14(25)27-22-18-12-7-11-17-16-10-5-6-13-19(16)24(21(17)18)23(26)20(22)15-8-3-2-4-9-15/h2-13H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.571 kcal/mol

Physical Properties
Molecular Weight: 353.377 g/mol	logS: -6.59804	SlogP: 4.8797	Reactive groups: 0

Topological Properties
Globularity: 0.0590831	Sterimol/B1: 2.77383	Sterimol/B2: 2.82703	Sterimol/B3: 4.28226
Sterimol/B4: 8.16745	Sterimol/L: 15.1436

Surface and Volume Properties
Accessible surface: 578.671	Positive charged surface: 295.362	Negative charged surface: 271.786	Volume: 332.125
Hydrophobic surface: 523.303	Hydrophilic surface: 55.368

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.