MMsINC Database Search


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MMsINC code: MMs02863070

Type: Neutral
Formula: C₁₁H₁₂O₅

SMILES:

O(C(=O)C)c1ccccc1C(OCCO)=O

InChI:

InChI=1/C11H12O5/c1-8(13)16-10-5-3-2-4-9(10)11(14)15-7-6-12/h2-5,12H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2561 kcal/mol

Physical Properties
Molecular Weight: 224.212 g/mol	logS: -1.91759	SlogP: 0.761	Reactive groups: 0

Topological Properties
Globularity: 0.0516353	Sterimol/B1: 2.0245	Sterimol/B2: 3.02464	Sterimol/B3: 3.05975
Sterimol/B4: 8.65362	Sterimol/L: 11.8963

Surface and Volume Properties
Accessible surface: 446.417	Positive charged surface: 290.12	Negative charged surface: 156.298	Volume: 205.625
Hydrophobic surface: 334.676	Hydrophilic surface: 111.741

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.