MMsINC Database Search


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MMsINC code: MMs01744565

Type: Neutral
Formula: C₁₈H₁₈N₂O₅

SMILES:

O(C(=O)c1ccc(NC(=O)Nc2ccccc2C(OC)=O)cc1)CC

InChI:

InChI=1/C18H18N2O5/c1-3-25-16(21)12-8-10-13(11-9-12)19-18(23)20-15-7-5-4-6-14(15)17(22)24-2/h4-11H,3H2,1-2H3,(H2,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9743 kcal/mol

Physical Properties
Molecular Weight: 342.351 g/mol	logS: -4.34272	SlogP: 3.2939	Reactive groups: 0

Topological Properties
Globularity: 0.028066	Sterimol/B1: 2.79469	Sterimol/B2: 4.07755	Sterimol/B3: 4.38535
Sterimol/B4: 6.03525	Sterimol/L: 20.2054

Surface and Volume Properties
Accessible surface: 619.346	Positive charged surface: 413.783	Negative charged surface: 205.563	Volume: 320
Hydrophobic surface: 479.545	Hydrophilic surface: 139.801

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.