MMsINC Database Search


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MMsINC code: MMs02373885

Type: Neutral
Formula: C₁₅H₂₂O₄

SMILES:

O1C(OC)CC(CC1OC)COCc1ccccc1

InChI:

InChI=1/C15H22O4/c1-16-14-8-13(9-15(17-2)19-14)11-18-10-12-6-4-3-5-7-12/h3-7,13-15H,8-11H2,1-2H3/t13-,14-,15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.857 kcal/mol

Physical Properties
Molecular Weight: 266.337 g/mol	logS: -2.31917	SlogP: 2.8412	Reactive groups: 0

Topological Properties
Globularity: 0.0634673	Sterimol/B1: 2.94741	Sterimol/B2: 3.38695	Sterimol/B3: 3.79554
Sterimol/B4: 6.8926	Sterimol/L: 16.4238

Surface and Volume Properties
Accessible surface: 554.62	Positive charged surface: 425.323	Negative charged surface: 129.297	Volume: 272.125
Hydrophobic surface: 516.903	Hydrophilic surface: 37.717

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.