MMsINC Database Search


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MMsINC code: MMs02350898

Type: Neutral
Formula: C₁₆H₁₈O₃

SMILES:

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

InChI:

InChI=1/C16H18O3/c1-12(17)16(18,13-6-4-3-5-7-13)14-8-10-15(19-2)11-9-14/h3-12,17-18H,1-2H3/t12-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.376 kcal/mol

Physical Properties
Molecular Weight: 258.317 g/mol	logS: -3.09885	SlogP: 2.6234	Reactive groups: 0

Topological Properties
Globularity: 0.237874	Sterimol/B1: 2.14594	Sterimol/B2: 2.95467	Sterimol/B3: 4.8244
Sterimol/B4: 7.99404	Sterimol/L: 13.1757

Surface and Volume Properties
Accessible surface: 481.461	Positive charged surface: 312.69	Negative charged surface: 168.771	Volume: 260.25
Hydrophobic surface: 391.646	Hydrophilic surface: 89.815

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.