MMsINC Database Search


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MMsINC code: MMs00034513

Type: Neutral
Formula: C₁₈H₂₄N₂O₅

SMILES:

O1C2C(OCC2OCc2ccccc2)C(NC(=O)N2CCOCC2)C1

InChI:

InChI=1/C18H24N2O5/c21-18(20-6-8-22-9-7-20)19-14-11-24-17-15(12-25-16(14)17)23-10-13-4-2-1-3-5-13/h1-5,14-17H,6-12H2,(H,19,21)/t14-,15+,16+,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.947 kcal/mol

Physical Properties
Molecular Weight: 348.399 g/mol	logS: -2.28332	SlogP: 1.0462	Reactive groups: 0

Topological Properties
Globularity: 0.0568904	Sterimol/B1: 2.27792	Sterimol/B2: 3.60579	Sterimol/B3: 3.75539
Sterimol/B4: 6.40273	Sterimol/L: 18.5864

Surface and Volume Properties
Accessible surface: 625.164	Positive charged surface: 476.26	Negative charged surface: 148.904	Volume: 330.25
Hydrophobic surface: 542.771	Hydrophilic surface: 82.393

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.