MMsINC Database Search


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MMsINC code: MMs00345831

Type: Neutral
Formula: C₁₁H₁₄O₄

SMILES:

O(CCOC)c1ccc(cc1OC)C=O

InChI:

InChI=1/C11H14O4/c1-13-5-6-15-10-4-3-9(8-12)7-11(10)14-2/h3-4,7-8H,5-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9123 kcal/mol

Physical Properties
Molecular Weight: 210.229 g/mol	logS: -1.63439	SlogP: 1.5329	Reactive groups: 1

Topological Properties
Globularity: 0.0332414	Sterimol/B1: 2.39507	Sterimol/B2: 3.46781	Sterimol/B3: 4.84293
Sterimol/B4: 5.08574	Sterimol/L: 13.886

Surface and Volume Properties
Accessible surface: 444.786	Positive charged surface: 354.581	Negative charged surface: 90.2049	Volume: 205.25
Hydrophobic surface: 360.904	Hydrophilic surface: 83.882

Pharmacophoric Properties
Hydrogen bond donors: 0	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.