MMsINC Database Search


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MMsINC code: MMs03378913

Type: Neutral
Formula: C₁₂H₁₆O₄

SMILES:

O1c2c(ccc(OC)c2)C(O)C(O)C1(C)C

InChI:

InChI=1/C12H16O4/c1-12(2)11(14)10(13)8-5-4-7(15-3)6-9(8)16-12/h4-6,10-11,13-14H,1-3H3/t10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4962 kcal/mol

Physical Properties
Molecular Weight: 224.256 g/mol	logS: -1.85738	SlogP: 1.356	Reactive groups: 0

Topological Properties
Globularity: 0.128934	Sterimol/B1: 2.44673	Sterimol/B2: 3.51227	Sterimol/B3: 3.94102
Sterimol/B4: 5.44147	Sterimol/L: 13.0963

Surface and Volume Properties
Accessible surface: 426.319	Positive charged surface: 309.317	Negative charged surface: 117.002	Volume: 214
Hydrophobic surface: 299.997	Hydrophilic surface: 126.322

Pharmacophoric Properties
Hydrogen bond donors: 2	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.