MMsINC Database Search


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MMsINC code: MMs01876089

Type: Neutral
Formula: C₁₆H₁₆O₃

SMILES:

O(C)c1ccc(cc1)C(CC(O)=O)c1ccccc1

InChI:

InChI=1/C16H16O3/c1-19-14-9-7-13(8-10-14)15(11-16(17)18)12-5-3-2-4-6-12/h2-10,15H,11H2,1H3,(H,17,18)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7313 kcal/mol

Physical Properties
Molecular Weight: 256.301 g/mol	logS: -2.99051	SlogP: 3.3018	Reactive groups: 0

Topological Properties
Globularity: 0.167375	Sterimol/B1: 3.66874	Sterimol/B2: 4.21625	Sterimol/B3: 4.53593
Sterimol/B4: 5.5994	Sterimol/L: 13.4673

Surface and Volume Properties
Accessible surface: 488.489	Positive charged surface: 311.698	Negative charged surface: 176.791	Volume: 254
Hydrophobic surface: 391.648	Hydrophilic surface: 96.841

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01876090
IBS-ZINC04029881