MMsINC Database Search


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MMsINC code: MMs00603513

Type: Neutral
Formula: C₁₉H₂₀O₂

SMILES:

O(C(=O)\C=C\c1ccccc1)c1cc(ccc1C(C)C)C

InChI:

InChI=1/C19H20O2/c1-14(2)17-11-9-15(3)13-18(17)21-19(20)12-10-16-7-5-4-6-8-16/h4-14H,1-3H3/b12-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8087 kcal/mol

Physical Properties
Molecular Weight: 280.367 g/mol	logS: -5.66959	SlogP: 4.73722	Reactive groups: 0

Topological Properties
Globularity: 0.0790178	Sterimol/B1: 2.32037	Sterimol/B2: 3.83425	Sterimol/B3: 3.87385
Sterimol/B4: 8.31829	Sterimol/L: 16.4071

Surface and Volume Properties
Accessible surface: 559.831	Positive charged surface: 320.616	Negative charged surface: 239.214	Volume: 297.25
Hydrophobic surface: 493.305	Hydrophilic surface: 66.526

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.