MMsINC Database Search


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MMsINC code: MMs02548506

Type: Neutral
Formula: C₁₈H₂₂O

SMILES:

OC(c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C

InChI:

InChI=1/C18H22O/c1-13-5-7-14(8-6-13)17(19)15-9-11-16(12-10-15)18(2,3)4/h5-12,17,19H,1-4H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.282 kcal/mol

Physical Properties
Molecular Weight: 254.373 g/mol	logS: -5.4173	SlogP: 4.46972	Reactive groups: 0

Topological Properties
Globularity: 0.138797	Sterimol/B1: 2.14877	Sterimol/B2: 3.49115	Sterimol/B3: 3.91768
Sterimol/B4: 6.65083	Sterimol/L: 15.2979

Surface and Volume Properties
Accessible surface: 515.264	Positive charged surface: 310.953	Negative charged surface: 204.311	Volume: 281
Hydrophobic surface: 427.365	Hydrophilic surface: 87.899

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.