MMsINC Database Search


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MMsINC code: MMs00375845

Type: Neutral
Formula: C₁₈H₁₆O₃

SMILES:

O1CCCOc2c1cc(cc2)C(=O)\C=C\c1ccccc1

InChI:

InChI=1/C18H16O3/c19-16(9-7-14-5-2-1-3-6-14)15-8-10-17-18(13-15)21-12-4-11-20-17/h1-3,5-10,13H,4,11-12H2/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2316 kcal/mol

Physical Properties
Molecular Weight: 280.323 g/mol	logS: -4.41488	SlogP: 3.744	Reactive groups: 1

Topological Properties
Globularity: 0.0129914	Sterimol/B1: 2.56113	Sterimol/B2: 2.98088	Sterimol/B3: 3.24545
Sterimol/B4: 5.2145	Sterimol/L: 17.3024

Surface and Volume Properties
Accessible surface: 536.413	Positive charged surface: 315.852	Negative charged surface: 220.561	Volume: 276
Hydrophobic surface: 479.64	Hydrophilic surface: 56.773

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.