MMsINC Database Search


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MMsINC code: MMs02240650

Type: Neutral
Formula: C₁₇H₂₆O₃

SMILES:

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

InChI:

InChI=1/C17H26O3/c1-6-13(4)15-9-7-8-10-16(15)19-11-14(5)20-17(18)12(2)3/h7-10,12-14H,6,11H2,1-5H3/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2611 kcal/mol

Physical Properties
Molecular Weight: 278.392 g/mol	logS: -4.28767	SlogP: 4.1666	Reactive groups: 0

Topological Properties
Globularity: 0.165139	Sterimol/B1: 2.24863	Sterimol/B2: 3.89001	Sterimol/B3: 4.63668
Sterimol/B4: 8.76807	Sterimol/L: 14.3529

Surface and Volume Properties
Accessible surface: 578.269	Positive charged surface: 391.466	Negative charged surface: 186.803	Volume: 304.75
Hydrophobic surface: 453.72	Hydrophilic surface: 124.549

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.