MMsINC Database Search


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MMsINC code: MMs03787110

Type: Neutral
Formula: C₁₈H₂₀O₂

SMILES:

Oc1ccc(cc1)C1CCCCC1c1ccc(O)cc1

InChI:

InChI=1/C18H20O2/c19-15-9-5-13(6-10-15)17-3-1-2-4-18(17)14-7-11-16(20)12-8-14/h5-12,17-20H,1-4H2/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8717 kcal/mol

Physical Properties
Molecular Weight: 268.356 g/mol	logS: -5.11112	SlogP: 4.5392	Reactive groups: 0

Topological Properties
Globularity: 0.236143	Sterimol/B1: 2.41046	Sterimol/B2: 4.00807	Sterimol/B3: 5.20991
Sterimol/B4: 7.04051	Sterimol/L: 11.5433

Surface and Volume Properties
Accessible surface: 497.096	Positive charged surface: 342.239	Negative charged surface: 154.856	Volume: 278
Hydrophobic surface: 392.604	Hydrophilic surface: 104.492

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.