MMsINC Database Search


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MMsINC code: MMs00746438

Type: Neutral
Formula: C₁₉H₂₄O₃

SMILES:

O(CCCOc1ccc(cc1OC)C)c1cccc(C)c1C

InChI:

InChI=1/C19H24O3/c1-14-9-10-18(19(13-14)20-4)22-12-6-11-21-17-8-5-7-15(2)16(17)3/h5,7-10,13H,6,11-12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8519 kcal/mol

Physical Properties
Molecular Weight: 300.398 g/mol	logS: -4.64044	SlogP: 4.46836	Reactive groups: 0

Topological Properties
Globularity: 0.00920255	Sterimol/B1: 2.50744	Sterimol/B2: 2.51198	Sterimol/B3: 3.10064
Sterimol/B4: 7.2799	Sterimol/L: 19.2379

Surface and Volume Properties
Accessible surface: 616.716	Positive charged surface: 430.261	Negative charged surface: 186.455	Volume: 317.375
Hydrophobic surface: 602.012	Hydrophilic surface: 14.704

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