MMsINC Database Search


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MMsINC code: MMs02183849

Type: Neutral
Formula: C₁₅H₁₆O₃

SMILES:

O(C)c1ccc(cc1)C(O)C(O)c1ccccc1

InChI:

InChI=1/C15H16O3/c1-18-13-9-7-12(8-10-13)15(17)14(16)11-5-3-2-4-6-11/h2-10,14-17H,1H3/t14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.828 kcal/mol

Physical Properties
Molecular Weight: 244.29 g/mol	logS: -2.77164	SlogP: 2.6532	Reactive groups: 0

Topological Properties
Globularity: 0.0322607	Sterimol/B1: 2.8618	Sterimol/B2: 3.29319	Sterimol/B3: 3.68469
Sterimol/B4: 4.70877	Sterimol/L: 16.28

Surface and Volume Properties
Accessible surface: 473.722	Positive charged surface: 291.737	Negative charged surface: 181.985	Volume: 244
Hydrophobic surface: 400.759	Hydrophilic surface: 72.963

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.