MMsINC Database Search


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MMsINC code: MMs01321179

Type: Neutral
Formula: C₁₁H₁₀O₅

SMILES:

O1CCC(OC(=O)c2ccccc2O)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.9479 kcal/mol

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

Topological Properties
Globularity: 0.0542458	Sterimol/B1: 2.55192	Sterimol/B2: 3.44441	Sterimol/B3: 3.69516
Sterimol/B4: 5.86615	Sterimol/L: 13.2075

Surface and Volume Properties
Accessible surface: 418.739	Positive charged surface: 253.532	Negative charged surface: 165.207	Volume: 194.875
Hydrophobic surface: 286.434	Hydrophilic surface: 132.305

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.