MMsINC Database Search


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MMsINC code: MMs03004217

Type: Neutral
Formula: C₂₀H₂₂N₂O₅

SMILES:

O(Cc1ccccc1)C(=O)NCC(=O)NC(Cc1ccccc1)C(OC)=O

InChI:

InChI=1/C20H22N2O5/c1-26-19(24)17(12-15-8-4-2-5-9-15)22-18(23)13-21-20(25)27-14-16-10-6-3-7-11-16/h2-11,17H,12-14H2,1H3,(H,21,25)(H,22,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.234 kcal/mol

Physical Properties
Molecular Weight: 370.405 g/mol	logS: -4.01794	SlogP: 2.07967	Reactive groups: 0

Topological Properties
Globularity: 0.0579993	Sterimol/B1: 1.969	Sterimol/B2: 3.34373	Sterimol/B3: 4.5156
Sterimol/B4: 11.008	Sterimol/L: 17.7171

Surface and Volume Properties
Accessible surface: 692.833	Positive charged surface: 441.115	Negative charged surface: 251.717	Volume: 356.375
Hydrophobic surface: 551.979	Hydrophilic surface: 140.854

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.