MMsINC Database Search


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MMsINC code: MMs02090580

Type: Neutral
Formula: C₂₀H₂₄N₂O₅

SMILES:

O(C(=O)c1c(-c2ccccc2)c([nH]c1C)C(=O)C(=O)NC(CC)CO)CC

InChI:

InChI=1/C20H24N2O5/c1-4-14(11-23)22-19(25)18(24)17-16(13-9-7-6-8-10-13)15(12(3)21-17)20(26)27-5-2/h6-10,14,21,23H,4-5,11H2,1-3H3,(H,22,25)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2926 kcal/mol

Physical Properties
Molecular Weight: 372.421 g/mol	logS: -4.23365	SlogP: 2.23662	Reactive groups: 0

Topological Properties
Globularity: 0.0974641	Sterimol/B1: 2.00645	Sterimol/B2: 6.23049	Sterimol/B3: 6.25861
Sterimol/B4: 6.45862	Sterimol/L: 17.5506

Surface and Volume Properties
Accessible surface: 666.347	Positive charged surface: 442.875	Negative charged surface: 223.472	Volume: 362.625
Hydrophobic surface: 471.668	Hydrophilic surface: 194.679

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.