MMsINC Database Search


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MMsINC code: MMs03545766

Type: Neutral
Formula: C₁₅H₁₆O₃

SMILES:

O(CC(O)CO)c1ccccc1-c1ccccc1

InChI:

InChI=1/C15H16O3/c16-10-13(17)11-18-15-9-5-4-8-14(15)12-6-2-1-3-7-12/h1-9,13,16-17H,10-11H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5476 kcal/mol

Physical Properties
Molecular Weight: 244.29 g/mol	logS: -3.45656	SlogP: 2.0856	Reactive groups: 0

Topological Properties
Globularity: 0.0778328	Sterimol/B1: 2.49063	Sterimol/B2: 3.03404	Sterimol/B3: 3.11287
Sterimol/B4: 9.02904	Sterimol/L: 13.2213

Surface and Volume Properties
Accessible surface: 485.823	Positive charged surface: 302.554	Negative charged surface: 178.483	Volume: 246
Hydrophobic surface: 395.638	Hydrophilic surface: 90.185

Pharmacophoric Properties
Hydrogen bond donors: 2	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.