MMsINC Database Search


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MMsINC code: MMs00734906

Type: Neutral
Formula: C₂₀H₁₆O₄

SMILES:

O1c2cc(OC(=O)c3ccccc3)ccc2C2=C(CCCC2)C1=O

InChI:

InChI=1/C20H16O4/c21-19(13-6-2-1-3-7-13)23-14-10-11-16-15-8-4-5-9-17(15)20(22)24-18(16)12-14/h1-3,6-7,10-12H,4-5,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3798 kcal/mol

Physical Properties
Molecular Weight: 320.344 g/mol	logS: -6.16081	SlogP: 4.1524	Reactive groups: 0

Topological Properties
Globularity: 0.0396166	Sterimol/B1: 3.41233	Sterimol/B2: 3.55522	Sterimol/B3: 3.72563
Sterimol/B4: 5.09938	Sterimol/L: 18.4415

Surface and Volume Properties
Accessible surface: 559.422	Positive charged surface: 328.598	Negative charged surface: 230.824	Volume: 299.375
Hydrophobic surface: 469.634	Hydrophilic surface: 89.788

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.