MMsINC Database Search


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MMsINC code: MMs01473108

Type: Neutral
Formula: C₂₀H₂₂N₂O₅

SMILES:

O1CCN(CC1)c1ccc(NC(=O)COC(=O)c2ccc(cc2O)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.155 kcal/mol

Physical Properties
Molecular Weight: 370.405 g/mol	logS: -4.0939	SlogP: 2.33272	Reactive groups: 0

Topological Properties
Globularity: 0.0197507	Sterimol/B1: 2.46391	Sterimol/B2: 2.90029	Sterimol/B3: 3.69556
Sterimol/B4: 6.70885	Sterimol/L: 21.0302

Surface and Volume Properties
Accessible surface: 654.625	Positive charged surface: 451.828	Negative charged surface: 202.797	Volume: 348.125
Hydrophobic surface: 507.556	Hydrophilic surface: 147.069

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.