MMsINC Database Search


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MMsINC code: MMs00854029

Type: Neutral
Formula: C₂₂H₂₀O₄

SMILES:

O1c2c(cc3c(occ3-c3cc(OC)ccc3)c2C)C(C)=C(CC)C1=O

InChI:

InChI=1/C22H20O4/c1-5-16-12(2)17-10-18-19(14-7-6-8-15(9-14)24-4)11-25-20(18)13(3)21(17)26-22(16)23/h6-11H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.3502 kcal/mol

Physical Properties
Molecular Weight: 348.398 g/mol	logS: -7.71613	SlogP: 5.51932	Reactive groups: 0

Topological Properties
Globularity: 0.050126	Sterimol/B1: 2.15232	Sterimol/B2: 2.35303	Sterimol/B3: 4.90788
Sterimol/B4: 8.69424	Sterimol/L: 16.8

Surface and Volume Properties
Accessible surface: 599.216	Positive charged surface: 374.089	Negative charged surface: 220.326	Volume: 338.5
Hydrophobic surface: 512.087	Hydrophilic surface: 87.129

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.