MMsINC Database Search


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MMsINC code: MMs02320943

Type: Neutral
Formula: C₁₃H₁₆O₅

SMILES:

O(CCOC(=O)C(OC(=O)C)C)c1ccccc1

InChI:

InChI=1/C13H16O5/c1-10(18-11(2)14)13(15)17-9-8-16-12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6546 kcal/mol

Physical Properties
Molecular Weight: 252.266 g/mol	logS: -2.58617	SlogP: 1.5602	Reactive groups: 0

Topological Properties
Globularity: 0.058617	Sterimol/B1: 2.07271	Sterimol/B2: 3.59084	Sterimol/B3: 4.92544
Sterimol/B4: 5.31811	Sterimol/L: 16.9363

Surface and Volume Properties
Accessible surface: 528.623	Positive charged surface: 325.989	Negative charged surface: 202.634	Volume: 243.375
Hydrophobic surface: 424.278	Hydrophilic surface: 104.345

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.