MMsINC Database Search


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MMsINC code: MMs03129561

Type: Neutral
Formula: C₁₈H₂₀O

SMILES:

OC1CCc2ccc(CCc3ccc(C1)cc3)cc2

InChI:

InChI=1/C18H20O/c19-18-12-11-16-5-3-14(4-6-16)1-2-15-7-9-17(13-18)10-8-15/h3-10,18-19H,1-2,11-13H2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.154 kcal/mol

Physical Properties
Molecular Weight: 252.357 g/mol	logS: -4.09431	SlogP: 3.32128	Reactive groups: 0

Topological Properties
Globularity: 0.261484	Sterimol/B1: 2.80634	Sterimol/B2: 3.20472	Sterimol/B3: 4.67299
Sterimol/B4: 5.6232	Sterimol/L: 11.6705

Surface and Volume Properties
Accessible surface: 428.207	Positive charged surface: 287.618	Negative charged surface: 140.589	Volume: 262.875
Hydrophobic surface: 381.248	Hydrophilic surface: 46.959

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.