MMsINC Database Search


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MMsINC code: MMs00592126

Type: Neutral
Formula: C₁₁H₁₂O₅

SMILES:

O(C(=O)COC)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C11H12O5/c1-14-7-10(12)16-9-5-3-8(4-6-9)11(13)15-2/h3-6H,7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7101 kcal/mol

Physical Properties
Molecular Weight: 224.212 g/mol	logS: -2.25541	SlogP: 1.025	Reactive groups: 0

Topological Properties
Globularity: 0.031164	Sterimol/B1: 2.45524	Sterimol/B2: 3.39909	Sterimol/B3: 3.68605
Sterimol/B4: 4.03519	Sterimol/L: 16.0376

Surface and Volume Properties
Accessible surface: 458.819	Positive charged surface: 329.553	Negative charged surface: 129.266	Volume: 206.25
Hydrophobic surface: 370.381	Hydrophilic surface: 88.438

Pharmacophoric Properties
Hydrogen bond donors: 0	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.