MMsINC Database Search


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MMsINC code: MMs01079430

Type: Neutral
Formula: C₂₀H₂₀N₂O₅

SMILES:

O(C(=O)CNC(=O)CNC(=O)c1ccc(cc1)C)CC(=O)c1ccccc1

InChI:

InChI=1/C20H20N2O5/c1-14-7-9-16(10-8-14)20(26)22-11-18(24)21-12-19(25)27-13-17(23)15-5-3-2-4-6-15/h2-10H,11-13H2,1H3,(H,21,24)(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1415 kcal/mol

Physical Properties
Molecular Weight: 368.389 g/mol	logS: -4.68492	SlogP: 1.26712	Reactive groups: 1

Topological Properties
Globularity: 0.00300032	Sterimol/B1: 2.37846	Sterimol/B2: 2.51215	Sterimol/B3: 2.79651
Sterimol/B4: 5.45373	Sterimol/L: 24.6303

Surface and Volume Properties
Accessible surface: 681.444	Positive charged surface: 395.282	Negative charged surface: 286.162	Volume: 348.5
Hydrophobic surface: 499.792	Hydrophilic surface: 181.652

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.