MMsINC Database Search


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MMsINC code: MMs01795842

Type: Neutral
Formula: C₁₇H₂₀N₂O₅

SMILES:

O1C(N2C(CCC2=O)C(=O)NCCCOC)c2c(cccc2)C1=O

InChI:

InChI=1/C17H20N2O5/c1-23-10-4-9-18-15(21)13-7-8-14(20)19(13)16-11-5-2-3-6-12(11)17(22)24-16/h2-3,5-6,13,16H,4,7-10H2,1H3,(H,18,21)/t13-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9245 kcal/mol

Physical Properties
Molecular Weight: 332.356 g/mol	logS: -2.58583	SlogP: 1.0948	Reactive groups: 0

Topological Properties
Globularity: 0.0646356	Sterimol/B1: 3.66006	Sterimol/B2: 3.92354	Sterimol/B3: 4.27159
Sterimol/B4: 5.23127	Sterimol/L: 19.3577

Surface and Volume Properties
Accessible surface: 590.382	Positive charged surface: 403.516	Negative charged surface: 186.865	Volume: 307.75
Hydrophobic surface: 460.971	Hydrophilic surface: 129.411

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.