MMsINC Database Search


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MMsINC code: MMs02278086

Type: Neutral
Formula: C₁₁H₁₆O₃

SMILES:

O(CC(O)CO)c1ccc(cc1C)C

InChI:

InChI=1/C11H16O3/c1-8-3-4-11(9(2)5-8)14-7-10(13)6-12/h3-5,10,12-13H,6-7H2,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8931 kcal/mol

Physical Properties
Molecular Weight: 196.246 g/mol	logS: -1.66457	SlogP: 1.03544	Reactive groups: 0

Topological Properties
Globularity: 0.0393948	Sterimol/B1: 2.70293	Sterimol/B2: 2.96989	Sterimol/B3: 3.17573
Sterimol/B4: 5.79705	Sterimol/L: 14.2622

Surface and Volume Properties
Accessible surface: 434.804	Positive charged surface: 297.415	Negative charged surface: 137.388	Volume: 201.125
Hydrophobic surface: 338.101	Hydrophilic surface: 96.703

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.