MMsINC Database Search


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MMsINC code: MMs02154095

Type: Neutral
Formula: C₁₈H₂₂O

SMILES:

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

InChI:

InChI=1/C18H22O/c1-14(2)13-17(15-9-5-3-6-10-15)18(19)16-11-7-4-8-12-16/h3-12,14,17-19H,13H2,1-2H3/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1366 kcal/mol

Physical Properties
Molecular Weight: 254.373 g/mol	logS: -4.7327	SlogP: 4.6454	Reactive groups: 0

Topological Properties
Globularity: 0.226804	Sterimol/B1: 2.07893	Sterimol/B2: 3.40076	Sterimol/B3: 5.3141
Sterimol/B4: 6.24738	Sterimol/L: 14.1717

Surface and Volume Properties
Accessible surface: 501.362	Positive charged surface: 303.083	Negative charged surface: 198.279	Volume: 280.375
Hydrophobic surface: 436.449	Hydrophilic surface: 64.913

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.