MMsINC Database Search


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MMsINC code: MMs00605444

Type: Neutral
Formula: C₂₂H₁₈O₃

SMILES:

O1c2c(-c3c(cccc3)C1=O)ccc(OC(C)c1ccccc1)c2C

InChI:

InChI=1/C22H18O3/c1-14-20(24-15(2)16-8-4-3-5-9-16)13-12-18-17-10-6-7-11-19(17)22(23)25-21(14)18/h3-13,15H,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.173 kcal/mol

Physical Properties
Molecular Weight: 330.383 g/mol	logS: -6.99752	SlogP: 5.43012	Reactive groups: 0

Topological Properties
Globularity: 0.0468129	Sterimol/B1: 2.12142	Sterimol/B2: 3.38832	Sterimol/B3: 4.19924
Sterimol/B4: 6.79574	Sterimol/L: 18.0312

Surface and Volume Properties
Accessible surface: 579.227	Positive charged surface: 311.945	Negative charged surface: 257.784	Volume: 325.625
Hydrophobic surface: 504.616	Hydrophilic surface: 74.611

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.