MMsINC Database Search


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MMsINC code: MMs00699144

Type: Neutral
Formula: C₂₂H₁₉NO₄

SMILES:

O(C(=O)CNC(=O)Cc1ccccc1)CC(=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C22H19NO4/c24-20(19-12-6-10-17-9-4-5-11-18(17)19)15-27-22(26)14-23-21(25)13-16-7-2-1-3-8-16/h1-12H,13-15H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.186 kcal/mol

Physical Properties
Molecular Weight: 361.397 g/mol	logS: -5.97778	SlogP: 2.92457	Reactive groups: 1

Topological Properties
Globularity: 0.0175118	Sterimol/B1: 3.59819	Sterimol/B2: 3.72303	Sterimol/B3: 4.05627
Sterimol/B4: 6.00288	Sterimol/L: 21.9194

Surface and Volume Properties
Accessible surface: 661.128	Positive charged surface: 377.261	Negative charged surface: 271.925	Volume: 349.875
Hydrophobic surface: 543.055	Hydrophilic surface: 118.073

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.