MMsINC Database Search


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MMsINC code: MMs01481131

Type: Neutral
Formula: C₂₂H₁₉NO₄

SMILES:

O(C(=O)Cc1c2c(ccc1)cccc2)CC(=O)Nc1ccccc1C(=O)C

InChI:

InChI=1/C22H19NO4/c1-15(24)18-10-4-5-12-20(18)23-21(25)14-27-22(26)13-17-9-6-8-16-7-2-3-11-19(16)17/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)=110.694 kcal/mol

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

Topological Properties
Globularity: 0.0496984	Sterimol/B1: 2.43699	Sterimol/B2: 2.73208	Sterimol/B3: 5.12616
Sterimol/B4: 7.04941	Sterimol/L: 18.3783

Surface and Volume Properties
Accessible surface: 640.08	Positive charged surface: 363.751	Negative charged surface: 269.045	Volume: 344.75
Hydrophobic surface: 540.586	Hydrophilic surface: 99.494

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.