MMsINC Database Search


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MMsINC code: MMs01281012

Type: Neutral
Formula: C₂₀H₁₉NO₅

SMILES:

O1c2c(OCC1C(OCC(=O)N1CCCc3c1cccc3)=O)cccc2

InChI:

InChI=1/C20H19NO5/c22-19(21-11-5-7-14-6-1-2-8-15(14)21)13-25-20(23)18-12-24-16-9-3-4-10-17(16)26-18/h1-4,6,8-10,18H,5,7,11-13H2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.234 kcal/mol

Physical Properties
Molecular Weight: 353.374 g/mol	logS: -4.31873	SlogP: 2.34897	Reactive groups: 0

Topological Properties
Globularity: 0.0138149	Sterimol/B1: 2.66375	Sterimol/B2: 3.03489	Sterimol/B3: 3.34246
Sterimol/B4: 7.06308	Sterimol/L: 19.4589

Surface and Volume Properties
Accessible surface: 611.631	Positive charged surface: 389.692	Negative charged surface: 221.939	Volume: 326
Hydrophobic surface: 528.882	Hydrophilic surface: 82.749

Pharmacophoric Properties
Hydrogen bond donors: 0	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.