MMsINC Database Search


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MMsINC code: MMs02280021

Type: Neutral
Formula: C₁₈H₂₀O₂

SMILES:

O(C)c1ccc(cc1)/C(=C\c1ccc(OC)cc1)/CC

InChI:

InChI=1/C18H20O2/c1-4-15(16-7-11-18(20-3)12-8-16)13-14-5-9-17(19-2)10-6-14/h5-13H,4H2,1-3H3/b15-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.165 kcal/mol

Physical Properties
Molecular Weight: 268.356 g/mol	logS: -5.20544	SlogP: 4.6544	Reactive groups: 0

Topological Properties
Globularity: 0.0285644	Sterimol/B1: 2.23228	Sterimol/B2: 3.18272	Sterimol/B3: 3.19081
Sterimol/B4: 6.78041	Sterimol/L: 18.3858

Surface and Volume Properties
Accessible surface: 533.427	Positive charged surface: 372.526	Negative charged surface: 160.901	Volume: 283
Hydrophobic surface: 495.277	Hydrophilic surface: 38.15

Pharmacophoric Properties
Hydrogen bond donors: 0	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.