MMsINC Database Search


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MMsINC code: MMs02815638

Type: Neutral
Formula: C₁₈H₂₀N₂O₅

SMILES:

O(Cc1ccccc1)C(=O)C(NC(OCCc1ncccc1)=O)CO

InChI:

InChI=1/C18H20N2O5/c21-12-16(17(22)25-13-14-6-2-1-3-7-14)20-18(23)24-11-9-15-8-4-5-10-19-15/h1-8,10,16,21H,9,11-13H2,(H,20,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0774 kcal/mol

Physical Properties
Molecular Weight: 344.367 g/mol	logS: -2.53761	SlogP: 1.72097	Reactive groups: 0

Topological Properties
Globularity: 0.0351552	Sterimol/B1: 2.33541	Sterimol/B2: 3.5732	Sterimol/B3: 4.67207
Sterimol/B4: 5.26749	Sterimol/L: 21.5822

Surface and Volume Properties
Accessible surface: 657.455	Positive charged surface: 433.561	Negative charged surface: 223.894	Volume: 325.5
Hydrophobic surface: 509.585	Hydrophilic surface: 147.87

Pharmacophoric Properties
Hydrogen bond donors: 2	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.