MMsINC Database Search


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MMsINC code: MMs02260320

Type: Neutral
Formula: C₁₈H₂₂O

SMILES:

Oc1ccc(cc1)C(C(CC)c1ccccc1)CC

InChI:

InChI=1/C18H22O/c1-3-17(14-8-6-5-7-9-14)18(4-2)15-10-12-16(19)13-11-15/h5-13,17-19H,3-4H2,1-2H3/t17-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6358 kcal/mol

Physical Properties
Molecular Weight: 254.373 g/mol	logS: -5.57511	SlogP: 5.0796	Reactive groups: 0

Topological Properties
Globularity: 0.282295	Sterimol/B1: 2.95649	Sterimol/B2: 4.20529	Sterimol/B3: 5.10693
Sterimol/B4: 7.09604	Sterimol/L: 12.344

Surface and Volume Properties
Accessible surface: 494.265	Positive charged surface: 330.548	Negative charged surface: 163.717	Volume: 282
Hydrophobic surface: 401.952	Hydrophilic surface: 92.313

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.