MMsINC Database Search


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MMsINC code: MMs01481211

Type: Neutral
Formula: C₂₂H₁₉NO₄

SMILES:

O(C(=O)Cc1c2c(ccc1)cccc2)CC(=O)Nc1ccc(cc1)C(=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.49 kcal/mol

Physical Properties
Molecular Weight: 361.397 g/mol	logS: -6.01466	SlogP: 3.76677	Reactive groups: 1

Topological Properties
Globularity: 0.0309896	Sterimol/B1: 3.50719	Sterimol/B2: 3.53094	Sterimol/B3: 4.72234
Sterimol/B4: 5.08164	Sterimol/L: 20.9572

Surface and Volume Properties
Accessible surface: 647.609	Positive charged surface: 366.96	Negative charged surface: 273.251	Volume: 347.125
Hydrophobic surface: 529.196	Hydrophilic surface: 118.413

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.