MMsINC Database Search


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MMsINC code: MMs00493658

Type: Neutral
Formula: C₂₁H₂₂O₃

SMILES:

O1c2c(ccc(OCc3ccccc3)c2)C(C)=C(CC(C)C)C1=O

InChI:

InChI=1/C21H22O3/c1-14(2)11-19-15(3)18-10-9-17(12-20(18)24-21(19)22)23-13-16-7-5-4-6-8-16/h4-10,12,14H,11,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.888 kcal/mol

Physical Properties
Molecular Weight: 322.404 g/mol	logS: -6.48229	SlogP: 5.2706	Reactive groups: 0

Topological Properties
Globularity: 0.0462763	Sterimol/B1: 2.21398	Sterimol/B2: 2.76639	Sterimol/B3: 4.6922
Sterimol/B4: 6.486	Sterimol/L: 19.3705

Surface and Volume Properties
Accessible surface: 601.232	Positive charged surface: 345.456	Negative charged surface: 255.776	Volume: 328.125
Hydrophobic surface: 500.568	Hydrophilic surface: 100.664

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.