MMsINC Database Search


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MMsINC code: MMs03332244

Type: Neutral
Formula: C₁₇H₁₆O₄

SMILES:

O(C)c1cccc(OC)c1\C=C\C(=O)c1ccccc1O

InChI:

InChI=1/C17H16O4/c1-20-16-8-5-9-17(21-2)13(16)10-11-15(19)12-6-3-4-7-14(12)18/h3-11,18H,1-2H3/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.026 kcal/mol

Physical Properties
Molecular Weight: 284.311 g/mol	logS: -3.70232	SlogP: 3.3055	Reactive groups: 1

Topological Properties
Globularity: 0.0613592	Sterimol/B1: 2.55069	Sterimol/B2: 2.95709	Sterimol/B3: 3.77325
Sterimol/B4: 8.44638	Sterimol/L: 14.5579

Surface and Volume Properties
Accessible surface: 535.38	Positive charged surface: 360.599	Negative charged surface: 174.781	Volume: 276
Hydrophobic surface: 457.834	Hydrophilic surface: 77.546

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.