MMsINC Database Search


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MMsINC code: MMs03687245

Type: Neutral
Formula: C₁₆H₂₀O₅

SMILES:

O1C2COC1C(O)C(OCc1ccccc1)C2OCC=C

InChI:

InChI=1/C16H20O5/c1-2-8-18-14-12-10-20-16(21-12)13(17)15(14)19-9-11-6-4-3-5-7-11/h2-7,12-17H,1,8-10H2/t12-,13+,14-,15-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.347 kcal/mol

Physical Properties
Molecular Weight: 292.331 g/mol	logS: -2.4011	SlogP: 1.5254	Reactive groups: 0

Topological Properties
Globularity: 0.112079	Sterimol/B1: 3.44293	Sterimol/B2: 3.54471	Sterimol/B3: 4.54714
Sterimol/B4: 5.9521	Sterimol/L: 16.6581

Surface and Volume Properties
Accessible surface: 534.86	Positive charged surface: 367.345	Negative charged surface: 167.515	Volume: 281.375
Hydrophobic surface: 396.26	Hydrophilic surface: 138.6

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.