MMsINC Database Search


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MMsINC code: MMs00108471

Type: Neutral
Formula: C₁₁H₁₆O₄

SMILES:

O1CC(COC1c1occc1)(CC)CO

InChI:

InChI=1/C11H16O4/c1-2-11(6-12)7-14-10(15-8-11)9-4-3-5-13-9/h3-5,10,12H,2,6-8H2,1H3/t10-,11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0419 kcal/mol

Physical Properties
Molecular Weight: 212.245 g/mol	logS: -2.01564	SlogP: 1.8092	Reactive groups: 0

Topological Properties
Globularity: 0.126889	Sterimol/B1: 2.33263	Sterimol/B2: 3.0414	Sterimol/B3: 4.25524
Sterimol/B4: 4.40088	Sterimol/L: 13.4266

Surface and Volume Properties
Accessible surface: 413.932	Positive charged surface: 285.33	Negative charged surface: 128.603	Volume: 204.25
Hydrophobic surface: 335.338	Hydrophilic surface: 78.594

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.