MMsINC Database Search


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MMsINC code: MMs03364446

Type: Neutral
Formula: C₁₁H₁₆O₄

SMILES:

O(C)c1cc(ccc1OC)C(CO)CO

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8686 kcal/mol

Physical Properties
Molecular Weight: 212.245 g/mol	logS: -0.99015	SlogP: 0.772	Reactive groups: 0

Topological Properties
Globularity: 0.174811	Sterimol/B1: 2.04042	Sterimol/B2: 3.6118	Sterimol/B3: 4.56364
Sterimol/B4: 7.44512	Sterimol/L: 12.4143

Surface and Volume Properties
Accessible surface: 440.025	Positive charged surface: 363.477	Negative charged surface: 76.5485	Volume: 208.875
Hydrophobic surface: 324.532	Hydrophilic surface: 115.493

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.