MMsINC Database Search


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MMsINC code: MMs02301742

Type: Neutral
Formula: C₂₀H₂₂O₂

SMILES:

Oc1ccc(cc1)C(C(C1CC1)c1ccc(O)cc1)C1CC1

InChI:

InChI=1/C20H22O2/c21-17-9-5-15(6-10-17)19(13-1-2-13)20(14-3-4-14)16-7-11-18(22)12-8-16/h5-14,19-22H,1-4H2/t19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.188 kcal/mol

Physical Properties
Molecular Weight: 294.394 g/mol	logS: -6.03952	SlogP: 4.7852	Reactive groups: 0

Topological Properties
Globularity: 0.636627	Sterimol/B1: 3.18395	Sterimol/B2: 5.28432	Sterimol/B3: 5.67185
Sterimol/B4: 8.36118	Sterimol/L: 10.1375

Surface and Volume Properties
Accessible surface: 526.147	Positive charged surface: 342.629	Negative charged surface: 183.518	Volume: 308
Hydrophobic surface: 358.956	Hydrophilic surface: 167.191

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

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.