MMsINC Database Search


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MMsINC code: MMs03247733

Type: Neutral
Formula: C₁₅H₁₆O₃

SMILES:

O(C)c1cc(OC)ccc1C(O)c1ccccc1

InChI:

InChI=1/C15H16O3/c1-17-12-8-9-13(14(10-12)18-2)15(16)11-6-4-3-5-7-11/h3-10,15-16H,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.5642 kcal/mol

Physical Properties
Molecular Weight: 244.29 g/mol	logS: -3.02456	SlogP: 2.881	Reactive groups: 0

Topological Properties
Globularity: 0.14768	Sterimol/B1: 2.71721	Sterimol/B2: 3.11481	Sterimol/B3: 5.20083
Sterimol/B4: 6.85823	Sterimol/L: 13.4968

Surface and Volume Properties
Accessible surface: 473.74	Positive charged surface: 317.799	Negative charged surface: 155.941	Volume: 245.25
Hydrophobic surface: 425.945	Hydrophilic surface: 47.795

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.