MMsINC Database Search


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MMsINC code: MMs02511275

Type: Neutral
Formula: C₁₆H₂₀O₄

SMILES:

O1C2C(CC1COCc1ccccc1)C(OCCC2)=O

InChI:

InChI=1/C16H20O4/c17-16-14-9-13(20-15(14)7-4-8-19-16)11-18-10-12-5-2-1-3-6-12/h1-3,5-6,13-15H,4,7-11H2/t13-,14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8384 kcal/mol

Physical Properties
Molecular Weight: 276.332 g/mol	logS: -2.71136	SlogP: 2.5803	Reactive groups: 0

Topological Properties
Globularity: 0.0727452	Sterimol/B1: 3.19466	Sterimol/B2: 3.20972	Sterimol/B3: 4.15342
Sterimol/B4: 5.61062	Sterimol/L: 15.7939

Surface and Volume Properties
Accessible surface: 524.19	Positive charged surface: 357.494	Negative charged surface: 166.696	Volume: 269.625
Hydrophobic surface: 457.594	Hydrophilic surface: 66.596

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.