MMsINC Database Search


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MMsINC code: MMs00650514

Type: Neutral
Formula: C₂₂H₁₉NO₄

SMILES:

O(C(=O)c1ccc(NC(=O)CC)cc1)CC(=O)c1cc2c(cc1)cccc2

InChI:

InChI=1/C22H19NO4/c1-2-21(25)23-19-11-9-16(10-12-19)22(26)27-14-20(24)18-8-7-15-5-3-4-6-17(15)13-18/h3-13H,2,14H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1171 kcal/mol

Physical Properties
Molecular Weight: 361.397 g/mol	logS: -6.15496	SlogP: 4.228	Reactive groups: 0

Topological Properties
Globularity: 0.00553877	Sterimol/B1: 2.36768	Sterimol/B2: 2.552	Sterimol/B3: 3.1897
Sterimol/B4: 7.25881	Sterimol/L: 22.3783

Surface and Volume Properties
Accessible surface: 663.271	Positive charged surface: 375.298	Negative charged surface: 276.82	Volume: 348.25
Hydrophobic surface: 522.491	Hydrophilic surface: 140.78

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.