MMsINC Database Search


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MMsINC code: MMs01580397

Type: Neutral
Formula: C₁₁H₁₀O₅

SMILES:

O1CCC(OC(=O)c2ccc(O)cc2)C1=O

InChI:

InChI=1/C11H10O5/c12-8-3-1-7(2-4-8)10(13)16-9-5-6-15-11(9)14/h1-4,9,12H,5-6H2/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8506 kcal/mol

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

Topological Properties
Globularity: 0.0463935	Sterimol/B1: 2.53097	Sterimol/B2: 3.1177	Sterimol/B3: 3.6041
Sterimol/B4: 5.22674	Sterimol/L: 13.824

Surface and Volume Properties
Accessible surface: 420.149	Positive charged surface: 249.12	Negative charged surface: 171.028	Volume: 194.875
Hydrophobic surface: 271.881	Hydrophilic surface: 148.268

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.