MMsINC Database Search


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MMsINC code: MMs02313083

Type: Neutral
Formula: C₂₀H₂₂N₂O₅

SMILES:

O(Cc1ccccc1)C(=O)CN(C(=O)CNC(OCc1ccccc1)=O)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8811 kcal/mol

Physical Properties
Molecular Weight: 370.405 g/mol	logS: -3.85048	SlogP: 2.6474	Reactive groups: 1

Topological Properties
Globularity: 0.0269068	Sterimol/B1: 2.2179	Sterimol/B2: 3.52798	Sterimol/B3: 3.70576
Sterimol/B4: 8.7784	Sterimol/L: 21.8784

Surface and Volume Properties
Accessible surface: 707.741	Positive charged surface: 446.677	Negative charged surface: 261.063	Volume: 358.125
Hydrophobic surface: 559.449	Hydrophilic surface: 148.292

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.