MMsINC Database Search


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MMsINC code: MMs02840292

Type: Neutral
Formula: C₁₁H₁₄O₅

SMILES:

O(CC(O)CO)c1cc(ccc1)C(OC)=O

InChI:

InChI=1/C11H14O5/c1-15-11(14)8-3-2-4-10(5-8)16-7-9(13)6-12/h2-5,9,12-13H,6-7H2,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.421 kcal/mol

Physical Properties
Molecular Weight: 226.228 g/mol	logS: -1.41191	SlogP: 0.2052	Reactive groups: 0

Topological Properties
Globularity: 0.0235773	Sterimol/B1: 2.49023	Sterimol/B2: 2.8848	Sterimol/B3: 3.22045
Sterimol/B4: 5.40471	Sterimol/L: 16.5594

Surface and Volume Properties
Accessible surface: 463.001	Positive charged surface: 327.248	Negative charged surface: 135.753	Volume: 212.25
Hydrophobic surface: 317.605	Hydrophilic surface: 145.396

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