MMsINC Database Search


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MMsINC code: MMs00086095

Type: Neutral
Formula: C₂₀H₁₈O₄

SMILES:

O1c2cc(OCc3ccc(OC)cc3)ccc2C2=C(CCC2)C1=O

InChI:

InChI=1/C20H18O4/c1-22-14-7-5-13(6-8-14)12-23-15-9-10-17-16-3-2-4-18(16)20(21)24-19(17)11-15/h5-11H,2-4,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2364 kcal/mol

Physical Properties
Molecular Weight: 322.36 g/mol	logS: -5.40019	SlogP: 4.3971	Reactive groups: 0

Topological Properties
Globularity: 0.0351506	Sterimol/B1: 2.5828	Sterimol/B2: 4.19172	Sterimol/B3: 4.44865
Sterimol/B4: 4.77118	Sterimol/L: 19.6007

Surface and Volume Properties
Accessible surface: 587.534	Positive charged surface: 380.388	Negative charged surface: 207.146	Volume: 308.375
Hydrophobic surface: 505.241	Hydrophilic surface: 82.293

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.