MMsINC Database Search


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MMsINC code: MMs02260321

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6584 kcal/mol

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

Topological Properties
Globularity: 0.171132	Sterimol/B1: 2.35902	Sterimol/B2: 3.69125	Sterimol/B3: 3.72414
Sterimol/B4: 8.39184	Sterimol/L: 14.841

Surface and Volume Properties
Accessible surface: 505.228	Positive charged surface: 327.108	Negative charged surface: 178.12	Volume: 280.5
Hydrophobic surface: 411.526	Hydrophilic surface: 93.702

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.