MMsINC Database Search


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MMsINC code: MMs02694637

Type: Neutral
Formula: C₁₉H₂₂O₄

SMILES:

O(C(=O)COc1ccc(OC)cc1)c1ccccc1C(CC)C

InChI:

InChI=1/C19H22O4/c1-4-14(2)17-7-5-6-8-18(17)23-19(20)13-22-16-11-9-15(21-3)10-12-16/h5-12,14H,4,13H2,1-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.9636 kcal/mol

Physical Properties
Molecular Weight: 314.381 g/mol	logS: -5.33227	SlogP: 4.1931	Reactive groups: 0

Topological Properties
Globularity: 0.0757182	Sterimol/B1: 2.06219	Sterimol/B2: 3.70825	Sterimol/B3: 4.64441
Sterimol/B4: 8.42625	Sterimol/L: 18.0083

Surface and Volume Properties
Accessible surface: 592.873	Positive charged surface: 385.804	Negative charged surface: 207.069	Volume: 317.375
Hydrophobic surface: 507.33	Hydrophilic surface: 85.543

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.