MMsINC Database Search


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MMsINC code: MMs02578355

Type: Neutral
Formula: C₁₈H₁₆O₃

SMILES:

O1c2c(cc(cc2)CC)C(=O)C(OC)=C1c1ccccc1

InChI:

InChI=1/C18H16O3/c1-3-12-9-10-15-14(11-12)16(19)18(20-2)17(21-15)13-7-5-4-6-8-13/h4-11H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0441 kcal/mol

Physical Properties
Molecular Weight: 280.323 g/mol	logS: -5.62404	SlogP: 3.83927	Reactive groups: 1

Topological Properties
Globularity: 0.057786	Sterimol/B1: 2.622	Sterimol/B2: 3.97431	Sterimol/B3: 4.3946
Sterimol/B4: 4.97556	Sterimol/L: 16.2268

Surface and Volume Properties
Accessible surface: 523.024	Positive charged surface: 339.046	Negative charged surface: 183.978	Volume: 276.25
Hydrophobic surface: 461.81	Hydrophilic surface: 61.214

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.