MMsINC Database Search


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MMsINC code: MMs02501606

Type: Neutral
Formula: C₁₅H₂₀O₄

SMILES:

O1C(C2OC1(CCC2(OC)OC)C)c1ccccc1

InChI:

InChI=1/C15H20O4/c1-14-9-10-15(16-2,17-3)13(19-14)12(18-14)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3/t12-,13+,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4016 kcal/mol

Physical Properties
Molecular Weight: 264.321 g/mol	logS: -3.06935	SlogP: 2.7377	Reactive groups: 0

Topological Properties
Globularity: 0.203569	Sterimol/B1: 2.06383	Sterimol/B2: 3.60651	Sterimol/B3: 4.3287
Sterimol/B4: 8.25301	Sterimol/L: 12.3782

Surface and Volume Properties
Accessible surface: 480.06	Positive charged surface: 341.802	Negative charged surface: 138.257	Volume: 260.75
Hydrophobic surface: 434.015	Hydrophilic surface: 46.045

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

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.