MMsINC Database Search


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MMsINC code: MMs02671816

Type: Neutral
Formula: C₁₈H₂₀O₄

SMILES:

O1CC(OCC1(OC)c1ccccc1)(OC)c1ccccc1

InChI:

InChI=1/C18H20O4/c1-19-17(15-9-5-3-6-10-15)13-22-18(20-2,14-21-17)16-11-7-4-8-12-16/h3-12H,13-14H2,1-2H3/t17-,18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.634 kcal/mol

Physical Properties
Molecular Weight: 300.354 g/mol	logS: -3.95766	SlogP: 3.655	Reactive groups: 0

Topological Properties
Globularity: 0.0902533	Sterimol/B1: 2.54203	Sterimol/B2: 2.88747	Sterimol/B3: 4.42144
Sterimol/B4: 7.70679	Sterimol/L: 16.0011

Surface and Volume Properties
Accessible surface: 519.885	Positive charged surface: 368.639	Negative charged surface: 151.246	Volume: 293.75
Hydrophobic surface: 506.404	Hydrophilic surface: 13.481

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.