MMsINC Database Search


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MMsINC code: MMs00747225

Type: Neutral
Formula: C₁₉H₂₄O₃

SMILES:

O(CCCOc1ccc(OCC)cc1)c1cccc(C)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1992 kcal/mol

Physical Properties
Molecular Weight: 300.398 g/mol	logS: -4.49373	SlogP: 4.55004	Reactive groups: 0

Topological Properties
Globularity: 0.00800895	Sterimol/B1: 2.50439	Sterimol/B2: 2.50604	Sterimol/B3: 3.69595
Sterimol/B4: 6.19023	Sterimol/L: 20.7313

Surface and Volume Properties
Accessible surface: 624.231	Positive charged surface: 419.956	Negative charged surface: 204.275	Volume: 317.5
Hydrophobic surface: 586.66	Hydrophilic surface: 37.571

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.