MMsINC Database Search


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MMsINC code: MMs00745308

Type: Neutral
Formula: C₁₉H₂₄O₃

SMILES:

O(CCCOc1cc(OCC)ccc1)c1cc(cc(c1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9169 kcal/mol

Physical Properties
Molecular Weight: 300.398 g/mol	logS: -4.80718	SlogP: 4.55004	Reactive groups: 0

Topological Properties
Globularity: 0.00758128	Sterimol/B1: 2.37876	Sterimol/B2: 2.51022	Sterimol/B3: 3.33279
Sterimol/B4: 5.62397	Sterimol/L: 21.5221

Surface and Volume Properties
Accessible surface: 637.832	Positive charged surface: 426.797	Negative charged surface: 211.035	Volume: 318.125
Hydrophobic surface: 594.959	Hydrophilic surface: 42.873

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.