MMsINC Database Search


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MMsINC code: MMs02281169

Type: Neutral
Formula: C₂₀H₂₀O₄

SMILES:

O(C)c1cc2c(cc1OC)CC\C(=C/c1ccc(OC)cc1)\C2=O

InChI:

InChI=1/C20H20O4/c1-22-16-8-4-13(5-9-16)10-15-7-6-14-11-18(23-2)19(24-3)12-17(14)20(15)21/h4-5,8-12H,6-7H2,1-3H3/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.223 kcal/mol

Physical Properties
Molecular Weight: 324.376 g/mol	logS: -4.50348	SlogP: 3.92487	Reactive groups: 1

Topological Properties
Globularity: 0.0413955	Sterimol/B1: 2.49293	Sterimol/B2: 3.69219	Sterimol/B3: 4.39171
Sterimol/B4: 6.10309	Sterimol/L: 17.511

Surface and Volume Properties
Accessible surface: 582.993	Positive charged surface: 426.955	Negative charged surface: 156.038	Volume: 315.25
Hydrophobic surface: 521.032	Hydrophilic surface: 61.961

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.