MMsINC Database Search


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MMsINC code: MMs02256704

Type: Neutral
Formula: C₁₆H₁₆O₄

SMILES:

O1CC(O)(C(O)c2c1cc(OC)cc2)c1ccccc1

InChI:

InChI=1/C16H16O4/c1-19-12-7-8-13-14(9-12)20-10-16(18,15(13)17)11-5-3-2-4-6-11/h2-9,15,17-18H,10H2,1H3/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.793 kcal/mol

Physical Properties
Molecular Weight: 272.3 g/mol	logS: -2.97086	SlogP: 2.4158	Reactive groups: 0

Topological Properties
Globularity: 0.0802049	Sterimol/B1: 3.64741	Sterimol/B2: 3.73108	Sterimol/B3: 3.86913
Sterimol/B4: 4.22618	Sterimol/L: 16.379

Surface and Volume Properties
Accessible surface: 483.929	Positive charged surface: 316.834	Negative charged surface: 167.095	Volume: 254.875
Hydrophobic surface: 401.887	Hydrophilic surface: 82.042

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.