MMsINC Database Search


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MMsINC code: MMs01484072

Type: Neutral
Formula: C₂₀H₁₉NO₄

SMILES:

O1c2c(ccc(c2)C)C(=CC1=O)COC(=O)c1ccc(N(C)C)cc1

InChI:

InChI=1/C20H19NO4/c1-13-4-9-17-15(11-19(22)25-18(17)10-13)12-24-20(23)14-5-7-16(8-6-14)21(2)3/h4-11H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.236 kcal/mol

Physical Properties
Molecular Weight: 337.375 g/mol	logS: -5.35799	SlogP: 3.22042	Reactive groups: 0

Topological Properties
Globularity: 0.00531774	Sterimol/B1: 2.5123	Sterimol/B2: 2.51271	Sterimol/B3: 3.99702
Sterimol/B4: 5.95971	Sterimol/L: 19.7744

Surface and Volume Properties
Accessible surface: 610.558	Positive charged surface: 381.758	Negative charged surface: 228.801	Volume: 326.25
Hydrophobic surface: 503.19	Hydrophilic surface: 107.368

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.