MMsINC Database Search


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MMsINC code: MMs02793617

Type: Neutral
Formula: C₁₈H₂₀O₂

SMILES:

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

InChI:

InChI=1/C18H20O2/c1-4-14-5-11-17(12-6-14)20-18(19)16-9-7-15(8-10-16)13(2)3/h5-13H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9038 kcal/mol

Physical Properties
Molecular Weight: 268.356 g/mol	logS: -5.99244	SlogP: 4.59157	Reactive groups: 0

Topological Properties
Globularity: 0.0444723	Sterimol/B1: 2.6303	Sterimol/B2: 2.96237	Sterimol/B3: 3.99411
Sterimol/B4: 4.13097	Sterimol/L: 18.3907

Surface and Volume Properties
Accessible surface: 552.633	Positive charged surface: 343.59	Negative charged surface: 209.043	Volume: 285.625
Hydrophobic surface: 457.796	Hydrophilic surface: 94.837

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.