MMsINC Database Search


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MMsINC code: MMs00922670

Type: Neutral
Formula: C₁₉H₂₆O₃

SMILES:

o1cccc1C(OCC1C(C)C(C)C(=CC1C=C(C)C)C)=O

InChI:

InChI=1/C19H26O3/c1-12(2)9-16-10-13(3)14(4)15(5)17(16)11-22-19(20)18-7-6-8-21-18/h6-10,14-17H,11H2,1-5H3/t14-,15-,16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6103 kcal/mol

Physical Properties
Molecular Weight: 302.414 g/mol	logS: -5.54756	SlogP: 4.8671	Reactive groups: 0

Topological Properties
Globularity: 0.185269	Sterimol/B1: 2.24879	Sterimol/B2: 2.6335	Sterimol/B3: 6.05233
Sterimol/B4: 7.9892	Sterimol/L: 15.531

Surface and Volume Properties
Accessible surface: 567.473	Positive charged surface: 350.58	Negative charged surface: 216.893	Volume: 318.125
Hydrophobic surface: 472.041	Hydrophilic surface: 95.432

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.