MMsINC Database Search


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MMsINC code: MMs00302071

Type: Neutral
Formula: C₂₀H₁₆O₃

SMILES:

o1c(ccc1\C=C\C(=O)c1ccc(OC)cc1)-c1ccccc1

InChI:

InChI=1/C20H16O3/c1-22-17-9-7-15(8-10-17)19(21)13-11-18-12-14-20(23-18)16-5-3-2-4-6-16/h2-14H,1H3/b13-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7634 kcal/mol

Physical Properties
Molecular Weight: 304.345 g/mol	logS: -6.16064	SlogP: 4.8513	Reactive groups: 1

Topological Properties
Globularity: 0.00207924	Sterimol/B1: 2.37496	Sterimol/B2: 2.37514	Sterimol/B3: 2.45348
Sterimol/B4: 8.34807	Sterimol/L: 17.2381

Surface and Volume Properties
Accessible surface: 584.712	Positive charged surface: 327.359	Negative charged surface: 257.354	Volume: 305.375
Hydrophobic surface: 536.182	Hydrophilic surface: 48.53

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.