MMsINC Database Search


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MMsINC code: MMs00465734

Type: Neutral
Formula: C₂₀H₂₀O

SMILES:

OC(c1c(cc(cc1C)C)C)c1c2c(ccc1)cccc2

InChI:

InChI=1/C20H20O/c1-13-11-14(2)19(15(3)12-13)20(21)18-10-6-8-16-7-4-5-9-17(16)18/h4-12,20-21H,1-3H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.279 kcal/mol

Physical Properties
Molecular Weight: 276.379 g/mol	logS: -6.22344	SlogP: 4.94226	Reactive groups: 0

Topological Properties
Globularity: 0.277012	Sterimol/B1: 2.4708	Sterimol/B2: 4.67429	Sterimol/B3: 5.16389
Sterimol/B4: 6.18482	Sterimol/L: 12.8744

Surface and Volume Properties
Accessible surface: 493.518	Positive charged surface: 268.965	Negative charged surface: 215.463	Volume: 287.625
Hydrophobic surface: 460.866	Hydrophilic surface: 32.652

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.