MMsINC Database Search


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MMsINC code: MMs00103041

Type: Neutral
Formula: C₂₀H₂₀O₃

SMILES:

O1c2c(cc(OC)cc2)C(=O)C=C1c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C20H20O3/c1-20(2,3)14-7-5-13(6-8-14)19-12-17(21)16-11-15(22-4)9-10-18(16)23-19/h5-12H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9128 kcal/mol

Physical Properties
Molecular Weight: 308.377 g/mol	logS: -6.61845	SlogP: 4.6089	Reactive groups: 1

Topological Properties
Globularity: 0.0224896	Sterimol/B1: 2.37464	Sterimol/B2: 2.66771	Sterimol/B3: 4.87398
Sterimol/B4: 6.25639	Sterimol/L: 18.604

Surface and Volume Properties
Accessible surface: 564.853	Positive charged surface: 353.784	Negative charged surface: 211.069	Volume: 308.625
Hydrophobic surface: 461.919	Hydrophilic surface: 102.934

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.