MMsINC Database Search


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MMsINC code: MMs03279356

Type: Neutral
Formula: C₁₈H₂₀O₂

SMILES:

O(\C=C\C(C(O)c1ccccc1)c1ccccc1)CC

InChI:

InChI=1/C18H20O2/c1-2-20-14-13-17(15-9-5-3-6-10-15)18(19)16-11-7-4-8-12-16/h3-14,17-19H,2H2,1H3/b14-13+/t17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6866 kcal/mol

Physical Properties
Molecular Weight: 268.356 g/mol	logS: -3.48047	SlogP: 4.1495	Reactive groups: 0

Topological Properties
Globularity: 0.164671	Sterimol/B1: 2.27873	Sterimol/B2: 3.64846	Sterimol/B3: 3.67604
Sterimol/B4: 9.37135	Sterimol/L: 13.2652

Surface and Volume Properties
Accessible surface: 545.907	Positive charged surface: 335.553	Negative charged surface: 210.354	Volume: 285.125
Hydrophobic surface: 481.995	Hydrophilic surface: 63.912

Pharmacophoric Properties
Hydrogen bond donors: 1	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.