MMsINC Database Search


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MMsINC code: MMs02240712

Type: Neutral
Formula: C₁₇H₂₆O₃

SMILES:

O(CC(OC(=O)CCC)C)c1ccccc1C(CC)C

InChI:

InChI=1/C17H26O3/c1-5-9-17(18)20-14(4)12-19-16-11-8-7-10-15(16)13(3)6-2/h7-8,10-11,13-14H,5-6,9,12H2,1-4H3/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.399 kcal/mol

Physical Properties
Molecular Weight: 278.392 g/mol	logS: -4.60112	SlogP: 4.3107	Reactive groups: 1

Topological Properties
Globularity: 0.122044	Sterimol/B1: 2.54922	Sterimol/B2: 4.50085	Sterimol/B3: 5.45553
Sterimol/B4: 6.37809	Sterimol/L: 15.9147

Surface and Volume Properties
Accessible surface: 584.301	Positive charged surface: 407.202	Negative charged surface: 177.099	Volume: 303.75
Hydrophobic surface: 471.419	Hydrophilic surface: 112.882

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.