MMsINC Database Search


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MMsINC code: MMs03232804

Type: Neutral
Formula: C₁₉H₂₀O

SMILES:

O1C(C=CC1C(C)C)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H20O/c1-15(2)18-13-14-19(20-18,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-15,18H,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6998 kcal/mol

Physical Properties
Molecular Weight: 264.368 g/mol	logS: -4.65439	SlogP: 4.8527	Reactive groups: 0

Topological Properties
Globularity: 0.258811	Sterimol/B1: 2.59761	Sterimol/B2: 4.79442	Sterimol/B3: 5.47338
Sterimol/B4: 6.80467	Sterimol/L: 12.4052

Surface and Volume Properties
Accessible surface: 511.601	Positive charged surface: 302.971	Negative charged surface: 208.63	Volume: 286.375
Hydrophobic surface: 452.147	Hydrophilic surface: 59.454

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.