MMsINC Database Search


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MMsINC code: MMs00819425

Type: Neutral
Formula: C₂₀H₂₂O₃

SMILES:

O1C(OCCCCCC)(c2c(cccc2)C1=O)c1ccccc1

InChI:

InChI=1/C20H22O3/c1-2-3-4-10-15-22-20(16-11-6-5-7-12-16)18-14-9-8-13-17(18)19(21)23-20/h5-9,11-14H,2-4,10,15H2,1H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5563 kcal/mol

Physical Properties
Molecular Weight: 310.393 g/mol	logS: -5.93015	SlogP: 4.9665	Reactive groups: 0

Topological Properties
Globularity: 0.10606	Sterimol/B1: 3.94097	Sterimol/B2: 3.96155	Sterimol/B3: 5.21959
Sterimol/B4: 7.17229	Sterimol/L: 16.7838

Surface and Volume Properties
Accessible surface: 595.742	Positive charged surface: 371.817	Negative charged surface: 223.924	Volume: 320.875
Hydrophobic surface: 516.009	Hydrophilic surface: 79.733

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.