MMsINC Database Search


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MMsINC code: MMs00765899

Type: Neutral
Formula: C₂₀H₂₂N₂O₅

SMILES:

O1c2cc(ccc2OC1)C(=O)Nc1cc(OC)c(NC(=O)CCCC)cc1

InChI:

InChI=1/C20H22N2O5/c1-3-4-5-19(23)22-15-8-7-14(11-17(15)25-2)21-20(24)13-6-9-16-18(10-13)27-12-26-16/h6-11H,3-5,12H2,1-2H3,(H,21,24)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.719 kcal/mol

Physical Properties
Molecular Weight: 370.405 g/mol	logS: -4.80201	SlogP: 3.8049	Reactive groups: 0

Topological Properties
Globularity: 0.0125774	Sterimol/B1: 2.4934	Sterimol/B2: 3.20126	Sterimol/B3: 3.33686
Sterimol/B4: 7.31901	Sterimol/L: 22.8878

Surface and Volume Properties
Accessible surface: 664.658	Positive charged surface: 470.619	Negative charged surface: 194.039	Volume: 348
Hydrophobic surface: 505.837	Hydrophilic surface: 158.821

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.