MMsINC Database Search


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MMsINC code: MMs00778211

Type: Neutral
Formula: C₁₉H₂₄O₃

SMILES:

O(CCCOc1cc(C)c(cc1)C)c1ccc(cc1OC)C

InChI:

InChI=1/C19H24O3/c1-14-6-9-18(19(12-14)20-4)22-11-5-10-21-17-8-7-15(2)16(3)13-17/h6-9,12-13H,5,10-11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8546 kcal/mol

Physical Properties
Molecular Weight: 300.398 g/mol	logS: -4.95389	SlogP: 4.46836	Reactive groups: 0

Topological Properties
Globularity: 0.00837303	Sterimol/B1: 2.49594	Sterimol/B2: 2.51214	Sterimol/B3: 2.51355
Sterimol/B4: 7.40919	Sterimol/L: 19.2338

Surface and Volume Properties
Accessible surface: 620.294	Positive charged surface: 430.398	Negative charged surface: 189.896	Volume: 317.875
Hydrophobic surface: 600.062	Hydrophilic surface: 20.232

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.