MMsINC Database Search


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MMsINC code: MMs00023849

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

O(C(=O)C(O)(c1ccccc1)c1ccccc1)CC

InChI:

InChI=1/C16H16O3/c1-2-19-15(17)16(18,13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,18H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6403 kcal/mol

Physical Properties
Molecular Weight: 256.301 g/mol	logS: -3.65918	SlogP: 2.7971	Reactive groups: 0

Topological Properties
Globularity: 0.256901	Sterimol/B1: 2.88791	Sterimol/B2: 3.73044	Sterimol/B3: 4.05806
Sterimol/B4: 7.91176	Sterimol/L: 13.1446

Surface and Volume Properties
Accessible surface: 498.904	Positive charged surface: 294.394	Negative charged surface: 204.51	Volume: 258
Hydrophobic surface: 428.845	Hydrophilic surface: 70.059

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.