MMsINC Database Search


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MMsINC code: MMs02658475

Type: Neutral
Formula: C₁₆H₁₆O₄

SMILES:

O(C)c1ccc(cc1)C(C(=O)c1ccc(O)cc1O)C

InChI:

InChI=1/C16H16O4/c1-10(11-3-6-13(20-2)7-4-11)16(19)14-8-5-12(17)9-15(14)18/h3-10,17-18H,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8318 kcal/mol

Physical Properties
Molecular Weight: 272.3 g/mol	logS: -3.04741	SlogP: 3.0928	Reactive groups: 0

Topological Properties
Globularity: 0.086065	Sterimol/B1: 2.06575	Sterimol/B2: 2.45342	Sterimol/B3: 5.61349
Sterimol/B4: 5.73292	Sterimol/L: 16.597

Surface and Volume Properties
Accessible surface: 512.409	Positive charged surface: 333.619	Negative charged surface: 178.79	Volume: 262.375
Hydrophobic surface: 372.431	Hydrophilic surface: 139.978

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