MMsINC Database Search


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MMsINC code: MMs00619821

Type: Neutral
Formula: C₂₂H₂₂O₃

SMILES:

O1c2c(C(C)=C(Cc3ccccc3)C1=O)c(OCC(C)=C)cc(c2)C

InChI:

InChI=1/C22H22O3/c1-14(2)13-24-19-10-15(3)11-20-21(19)16(4)18(22(23)25-20)12-17-8-6-5-7-9-17/h5-11H,1,12-13H2,2-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.09 kcal/mol

Physical Properties
Molecular Weight: 334.415 g/mol	logS: -5.97784	SlogP: 4.88509	Reactive groups: 0

Topological Properties
Globularity: 0.0934758	Sterimol/B1: 2.45925	Sterimol/B2: 3.30443	Sterimol/B3: 4.62187
Sterimol/B4: 9.68717	Sterimol/L: 14.9452

Surface and Volume Properties
Accessible surface: 589.716	Positive charged surface: 351.844	Negative charged surface: 237.872	Volume: 340.25
Hydrophobic surface: 502.918	Hydrophilic surface: 86.798

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.