MMsINC Database Search


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MMsINC code: MMs02402667

Type: Neutral
Formula: C₁₉H₂₀O₂

SMILES:

O(C(=O)C1C(C1c1ccccc1)c1ccc(cc1)C)CC

InChI:

InChI=1/C19H20O2/c1-3-21-19(20)18-16(14-7-5-4-6-8-14)17(18)15-11-9-13(2)10-12-15/h4-12,16-18H,3H2,1-2H3/t16-,17+,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.939 kcal/mol

Physical Properties
Molecular Weight: 280.367 g/mol	logS: -4.11302	SlogP: 4.05532	Reactive groups: 0

Topological Properties
Globularity: 0.316869	Sterimol/B1: 3.9209	Sterimol/B2: 3.98359	Sterimol/B3: 5.53422
Sterimol/B4: 6.2381	Sterimol/L: 12.5745

Surface and Volume Properties
Accessible surface: 516.301	Positive charged surface: 342.314	Negative charged surface: 173.987	Volume: 290.875
Hydrophobic surface: 482.068	Hydrophilic surface: 34.233

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.