MMsINC Database Search


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MMsINC code: MMs03137673

Type: Neutral
Formula: C₁₈H₂₀O₂

SMILES:

O(C\C=C\COc1ccc(cc1)C)c1ccc(cc1)C

InChI:

InChI=1/C18H20O2/c1-15-5-9-17(10-6-15)19-13-3-4-14-20-18-11-7-16(2)8-12-18/h3-12H,13-14H2,1-2H3/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4848 kcal/mol

Physical Properties
Molecular Weight: 268.356 g/mol	logS: -4.73364	SlogP: 4.31744	Reactive groups: 0

Topological Properties
Globularity: 0.0323751	Sterimol/B1: 2.83024	Sterimol/B2: 3.1486	Sterimol/B3: 3.81774
Sterimol/B4: 3.95035	Sterimol/L: 20.3955

Surface and Volume Properties
Accessible surface: 582.078	Positive charged surface: 356.196	Negative charged surface: 225.882	Volume: 287.625
Hydrophobic surface: 528.659	Hydrophilic surface: 53.419

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.