MMsINC Database Search


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MMsINC code: MMs01468360

Type: Neutral
Formula: C₂₀H₂₂N₂O₅

SMILES:

O(C(C)C)c1ccc(cc1)C(OCC(=O)NC(=O)NCc1ccccc1)=O

InChI:

InChI=1/C20H22N2O5/c1-14(2)27-17-10-8-16(9-11-17)19(24)26-13-18(23)22-20(25)21-12-15-6-4-3-5-7-15/h3-11,14H,12-13H2,1-2H3,(H2,21,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3196 kcal/mol

Physical Properties
Molecular Weight: 370.405 g/mol	logS: -4.64041	SlogP: 2.923	Reactive groups: 0

Topological Properties
Globularity: 0.0183504	Sterimol/B1: 2.62406	Sterimol/B2: 3.441	Sterimol/B3: 4.49545
Sterimol/B4: 4.73112	Sterimol/L: 24.1168

Surface and Volume Properties
Accessible surface: 691.646	Positive charged surface: 427.024	Negative charged surface: 264.622	Volume: 355.25
Hydrophobic surface: 497.022	Hydrophilic surface: 194.624

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.