MMsINC Database Search


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MMsINC code: MMs01177753

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O1c2cc(ccc2OC1)CN(C(=O)COC)c1ccccc1C

InChI:

InChI=1/C18H19NO4/c1-13-5-3-4-6-15(13)19(18(20)11-21-2)10-14-7-8-16-17(9-14)23-12-22-16/h3-9H,10-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.97 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -3.50709	SlogP: 3.16972	Reactive groups: 0

Topological Properties
Globularity: 0.176661	Sterimol/B1: 2.34262	Sterimol/B2: 5.35595	Sterimol/B3: 5.52344
Sterimol/B4: 5.56851	Sterimol/L: 14.4248

Surface and Volume Properties
Accessible surface: 540.289	Positive charged surface: 376.348	Negative charged surface: 163.941	Volume: 302.375
Hydrophobic surface: 444.364	Hydrophilic surface: 95.925

Pharmacophoric Properties
Hydrogen bond donors: 0	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.