MMsINC Database Search


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MMsINC code: MMs02677423

Type: Neutral
Formula: C₁₁H₁₄O₄

SMILES:

O(C)c1cc(ccc1O)CC(OCC)=O

InChI:

InChI=1/C11H14O4/c1-3-15-11(13)7-8-4-5-9(12)10(6-8)14-2/h4-6,12H,3,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3793 kcal/mol

Physical Properties
Molecular Weight: 210.229 g/mol	logS: -1.84372	SlogP: 1.50637	Reactive groups: 1

Topological Properties
Globularity: 0.0619886	Sterimol/B1: 2.69507	Sterimol/B2: 3.48828	Sterimol/B3: 4.45283
Sterimol/B4: 4.99784	Sterimol/L: 13.9145

Surface and Volume Properties
Accessible surface: 442.512	Positive charged surface: 326.653	Negative charged surface: 115.859	Volume: 204.625
Hydrophobic surface: 326.927	Hydrophilic surface: 115.585

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.