MMsINC Database Search


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MMsINC code: MMs00616609

Type: Neutral
Formula: C₂₀H₁₉NO₄

SMILES:

O(C)c1cc(OC)ccc1NC(=O)COc1cc2c(cc1)cccc2

InChI:

InChI=1/C20H19NO4/c1-23-16-9-10-18(19(12-16)24-2)21-20(22)13-25-17-8-7-14-5-3-4-6-15(14)11-17/h3-12H,13H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.035 kcal/mol

Physical Properties
Molecular Weight: 337.375 g/mol	logS: -5.41033	SlogP: 3.8745	Reactive groups: 0

Topological Properties
Globularity: 0.0102401	Sterimol/B1: 2.02576	Sterimol/B2: 2.48809	Sterimol/B3: 3.13061
Sterimol/B4: 8.44772	Sterimol/L: 20.0422

Surface and Volume Properties
Accessible surface: 616.241	Positive charged surface: 415.299	Negative charged surface: 191.844	Volume: 322.875
Hydrophobic surface: 550.193	Hydrophilic surface: 66.048

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.