MMsINC Database Search


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MMsINC code: MMs01467485

Type: Neutral
Formula: C₂₀H₂₂N₂O₆

SMILES:

O(C(=O)c1c(C)c([nH]c1C)C(OCC)=O)CC(=O)Nc1ccccc1C(=O)C

InChI:

InChI=1/C20H22N2O6/c1-5-27-20(26)18-11(2)17(12(3)21-18)19(25)28-10-16(24)22-15-9-7-6-8-14(15)13(4)23/h6-9,21H,5,10H2,1-4H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.605 kcal/mol

Physical Properties
Molecular Weight: 386.404 g/mol	logS: -3.85425	SlogP: 2.80634	Reactive groups: 0

Topological Properties
Globularity: 0.0513578	Sterimol/B1: 3.01116	Sterimol/B2: 4.5871	Sterimol/B3: 5.72386
Sterimol/B4: 5.909	Sterimol/L: 21.1426

Surface and Volume Properties
Accessible surface: 701.143	Positive charged surface: 429.105	Negative charged surface: 272.039	Volume: 362.75
Hydrophobic surface: 507.325	Hydrophilic surface: 193.818

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.