MMsINC Database Search


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MMsINC code: MMs02326895

Type: Neutral
Formula: C₁₈H₁₈O₄

SMILES:

O1C(C)(C1C(OCCOc1ccccc1)=O)c1ccccc1

InChI:

InChI=1/C18H18O4/c1-18(14-8-4-2-5-9-14)16(22-18)17(19)21-13-12-20-15-10-6-3-7-11-15/h2-11,16H,12-13H2,1H3/t16-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2097 kcal/mol

Physical Properties
Molecular Weight: 298.338 g/mol	logS: -4.23002	SlogP: 3.2343	Reactive groups: 1

Topological Properties
Globularity: 0.154685	Sterimol/B1: 2.15749	Sterimol/B2: 2.67511	Sterimol/B3: 6.3046
Sterimol/B4: 7.38932	Sterimol/L: 14.4221

Surface and Volume Properties
Accessible surface: 559.829	Positive charged surface: 341.17	Negative charged surface: 218.659	Volume: 295.75
Hydrophobic surface: 501.634	Hydrophilic surface: 58.195

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.