MMsINC Database Search


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MMsINC code: MMs01315162

Type: Neutral
Formula: C₂₂H₂₀N₂O₄

SMILES:

O(CC)c1ccccc1NC(=O)C(OC(=O)c1ncccc1)c1ccccc1

InChI:

InChI=1/C22H20N2O4/c1-2-27-19-14-7-6-12-17(19)24-21(25)20(16-10-4-3-5-11-16)28-22(26)18-13-8-9-15-23-18/h3-15,20H,2H2,1H3,(H,24,25)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.074 kcal/mol

Physical Properties
Molecular Weight: 376.412 g/mol	logS: -4.80331	SlogP: 4.1126	Reactive groups: 0

Topological Properties
Globularity: 0.167123	Sterimol/B1: 2.26917	Sterimol/B2: 5.48369	Sterimol/B3: 5.54777
Sterimol/B4: 7.61072	Sterimol/L: 17.3389

Surface and Volume Properties
Accessible surface: 679.985	Positive charged surface: 415.035	Negative charged surface: 264.95	Volume: 364.25
Hydrophobic surface: 578.375	Hydrophilic surface: 101.61

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.