MMsINC Database Search


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MMsINC code: MMs00739911

Type: Neutral
Formula: C₁₉H₂₄O₃

SMILES:

O(CCCCOc1ccccc1OC)c1cccc(C)c1C

InChI:

InChI=1/C19H24O3/c1-15-9-8-12-17(16(15)2)21-13-6-7-14-22-19-11-5-4-10-18(19)20-3/h4-5,8-12H,6-7,13-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2155 kcal/mol

Physical Properties
Molecular Weight: 300.398 g/mol	logS: -4.36829	SlogP: 4.55004	Reactive groups: 0

Topological Properties
Globularity: 0.00875276	Sterimol/B1: 2.38764	Sterimol/B2: 2.51297	Sterimol/B3: 4.35255
Sterimol/B4: 5.58267	Sterimol/L: 19.2914

Surface and Volume Properties
Accessible surface: 626.701	Positive charged surface: 436.2	Negative charged surface: 190.501	Volume: 318.25
Hydrophobic surface: 612.032	Hydrophilic surface: 14.669

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.