MMsINC Database Search


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MMsINC code: MMs02471595

Type: Neutral
Formula: C₂₀H₂₂O₄

SMILES:

OC1c2c(cccc2)C(C(C(OCC)=O)C1CO)c1ccccc1

InChI:

InChI=1/C20H22O4/c1-2-24-20(23)18-16(12-21)19(22)15-11-7-6-10-14(15)17(18)13-8-4-3-5-9-13/h3-11,16-19,21-22H,2,12H2,1H3/t16-,17-,18+,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1369 kcal/mol

Physical Properties
Molecular Weight: 326.392 g/mol	logS: -3.34788	SlogP: 2.7488	Reactive groups: 0

Topological Properties
Globularity: 0.362273	Sterimol/B1: 2.27162	Sterimol/B2: 2.46839	Sterimol/B3: 5.7494
Sterimol/B4: 9.08815	Sterimol/L: 11.2355

Surface and Volume Properties
Accessible surface: 548.672	Positive charged surface: 379.384	Negative charged surface: 169.288	Volume: 317.125
Hydrophobic surface: 443.991	Hydrophilic surface: 104.681

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.