MMsINC Database Search


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MMsINC code: MMs00604227

Type: Neutral
Formula: C₂₀H₂₂O₃

SMILES:

O(C(=O)\C=C\c1ccc(cc1)C(C)(C)C)c1ccc(OC)cc1

InChI:

InChI=1/C20H22O3/c1-20(2,3)16-8-5-15(6-9-16)7-14-19(21)23-18-12-10-17(22-4)11-13-18/h5-14H,1-4H3/b14-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.704 kcal/mol

Physical Properties
Molecular Weight: 310.393 g/mol	logS: -6.07472	SlogP: 4.6115	Reactive groups: 0

Topological Properties
Globularity: 0.0342696	Sterimol/B1: 2.05525	Sterimol/B2: 3.59284	Sterimol/B3: 4.16819
Sterimol/B4: 5.15586	Sterimol/L: 20.6547

Surface and Volume Properties
Accessible surface: 604.878	Positive charged surface: 373.333	Negative charged surface: 231.545	Volume: 322.625
Hydrophobic surface: 505.157	Hydrophilic surface: 99.721

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.