MMsINC Database Search


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MMsINC code: MMs00492901

Type: Neutral
Formula: C₂₀H₁₈O₃

SMILES:

O1C(=C\C(=C/c2cc(OC)c(cc2)C)\C1=O)c1ccc(cc1)C

InChI:

InChI=1/C20H18O3/c1-13-4-8-16(9-5-13)19-12-17(20(21)23-19)10-15-7-6-14(2)18(11-15)22-3/h4-12H,1-3H3/b17-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.416 kcal/mol

Physical Properties
Molecular Weight: 306.361 g/mol	logS: -5.77511	SlogP: 4.29334	Reactive groups: 0

Topological Properties
Globularity: 0.0198272	Sterimol/B1: 2.96669	Sterimol/B2: 2.99132	Sterimol/B3: 4.25631
Sterimol/B4: 4.41737	Sterimol/L: 18.1756

Surface and Volume Properties
Accessible surface: 582.391	Positive charged surface: 370.702	Negative charged surface: 211.689	Volume: 306.125
Hydrophobic surface: 534.111	Hydrophilic surface: 48.28

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.