MMsINC Database Search


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MMsINC code: MMs01584156

Type: Neutral
Formula: C₁₁H₁₀O₅

SMILES:

O1CCC(OC(=O)c2cc(O)ccc2)C1=O

InChI:

InChI=1/C11H10O5/c12-8-3-1-2-7(6-8)10(13)16-9-4-5-15-11(9)14/h1-3,6,9,12H,4-5H2/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4698 kcal/mol

Physical Properties
Molecular Weight: 222.196 g/mol	logS: -2.16344	SlogP: 0.8645	Reactive groups: 0

Topological Properties
Globularity: 0.046129	Sterimol/B1: 2.5335	Sterimol/B2: 3.35605	Sterimol/B3: 3.48503
Sterimol/B4: 5.33103	Sterimol/L: 13.3837

Surface and Volume Properties
Accessible surface: 424.301	Positive charged surface: 254.05	Negative charged surface: 170.252	Volume: 196
Hydrophobic surface: 276.528	Hydrophilic surface: 147.773

Pharmacophoric Properties
Hydrogen bond donors: 1	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.