MMsINC Database Search


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MMsINC code: MMs03287329

Type: Neutral
Formula: C₁₈H₂₂O

SMILES:

OC(C(CC)(CC)c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H22O/c1-3-18(4-2,16-13-9-6-10-14-16)17(19)15-11-7-5-8-12-15/h5-14,17,19H,3-4H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.551 kcal/mol

Physical Properties
Molecular Weight: 254.373 g/mol	logS: -4.41925	SlogP: 4.5735	Reactive groups: 0

Topological Properties
Globularity: 0.230336	Sterimol/B1: 2.01874	Sterimol/B2: 2.48378	Sterimol/B3: 5.62836
Sterimol/B4: 6.75359	Sterimol/L: 14.1942

Surface and Volume Properties
Accessible surface: 471.107	Positive charged surface: 275.376	Negative charged surface: 195.731	Volume: 274.75
Hydrophobic surface: 408.879	Hydrophilic surface: 62.228

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.