MMsINC Database Search


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MMsINC code: MMs02370943

Type: Neutral
Formula: C₁₈H₂₂O₂

SMILES:

Oc1ccc(cc1)CCCCCCc1ccc(O)cc1

InChI:

InChI=1/C18H22O2/c19-17-11-7-15(8-12-17)5-3-1-2-4-6-16-9-13-18(20)14-10-16/h7-14,19-20H,1-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2039 kcal/mol

Physical Properties
Molecular Weight: 270.372 g/mol	logS: -5.21316	SlogP: 4.44334	Reactive groups: 0

Topological Properties
Globularity: 0.0277935	Sterimol/B1: 2.42382	Sterimol/B2: 2.92751	Sterimol/B3: 3.55153
Sterimol/B4: 4.82177	Sterimol/L: 20.3268

Surface and Volume Properties
Accessible surface: 578.334	Positive charged surface: 380.814	Negative charged surface: 197.52	Volume: 291.5
Hydrophobic surface: 474.476	Hydrophilic surface: 103.858

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.