MMsINC Database Search


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MMsINC code: MMs00408019

Type: Neutral
Formula: C₁₁H₁₄O₅

SMILES:

O(CC(O)CC(O)=O)c1ccc(OC)cc1

InChI:

InChI=1/C11H14O5/c1-15-9-2-4-10(5-3-9)16-7-8(12)6-11(13)14/h2-5,8,12H,6-7H2,1H3,(H,13,14)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.2214 kcal/mol

Physical Properties
Molecular Weight: 226.228 g/mol	logS: -1.16086	SlogP: 0.9096	Reactive groups: 0

Topological Properties
Globularity: 0.026453	Sterimol/B1: 2.04488	Sterimol/B2: 2.45019	Sterimol/B3: 3.22789
Sterimol/B4: 5.63946	Sterimol/L: 16.261

Surface and Volume Properties
Accessible surface: 454.756	Positive charged surface: 308.121	Negative charged surface: 146.635	Volume: 209.625
Hydrophobic surface: 304.056	Hydrophilic surface: 150.7

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00408020
ASINEX-ZINC04943459