MMsINC Database Search


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MMsINC code: MMs00606045

Type: Neutral
Formula: C₂₀H₁₉NO₄

SMILES:

O(C)c1cc2c(cc1C(=O)Nc1ccc(OC)cc1OC)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.75 kcal/mol

Physical Properties
Molecular Weight: 337.375 g/mol	logS: -5.38389	SlogP: 4.1179	Reactive groups: 0

Topological Properties
Globularity: 0.0224859	Sterimol/B1: 2.48773	Sterimol/B2: 3.81772	Sterimol/B3: 4.54521
Sterimol/B4: 7.58718	Sterimol/L: 17.9983

Surface and Volume Properties
Accessible surface: 601.018	Positive charged surface: 427.912	Negative charged surface: 161.729	Volume: 323.875
Hydrophobic surface: 554.194	Hydrophilic surface: 46.824

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.