MMsINC Database Search


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MMsINC code: MMs01683659

Type: Neutral
Formula: C₁₈H₂₂N₂O₅

SMILES:

o1nc(C)c(COc2ccccc2C(=O)NCCCC(OC)=O)c1C

InChI:

InChI=1/C18H22N2O5/c1-12-15(13(2)25-20-12)11-24-16-8-5-4-7-14(16)18(22)19-10-6-9-17(21)23-3/h4-5,7-8H,6,9-11H2,1-3H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1306 kcal/mol

Physical Properties
Molecular Weight: 346.383 g/mol	logS: -3.11428	SlogP: 2.81984	Reactive groups: 1

Topological Properties
Globularity: 0.0764806	Sterimol/B1: 2.05765	Sterimol/B2: 3.47532	Sterimol/B3: 7.16359
Sterimol/B4: 8.37959	Sterimol/L: 17.8037

Surface and Volume Properties
Accessible surface: 646.582	Positive charged surface: 425.82	Negative charged surface: 220.762	Volume: 332.75
Hydrophobic surface: 538.968	Hydrophilic surface: 107.614

Pharmacophoric Properties
Hydrogen bond donors: 1	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.