MMsINC Database Search


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MMsINC code: MMs02694636

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0492 kcal/mol

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

Topological Properties
Globularity: 0.0730864	Sterimol/B1: 2.24056	Sterimol/B2: 2.69687	Sterimol/B3: 4.67613
Sterimol/B4: 8.73364	Sterimol/L: 17.9345

Surface and Volume Properties
Accessible surface: 595.341	Positive charged surface: 387.992	Negative charged surface: 207.349	Volume: 317.25
Hydrophobic surface: 509.466	Hydrophilic surface: 85.875

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.