MMsINC Database Search


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MMsINC code: MMs02179658

Type: Neutral
Formula: C₁₉H₂₆O₃

SMILES:

O(C(=O)c1ccccc1)CCC(=O)C1(CCC(C)C1(C)C)C

InChI:

InChI=1/C19H26O3/c1-14-10-12-19(4,18(14,2)3)16(20)11-13-22-17(21)15-8-6-5-7-9-15/h5-9,14H,10-13H2,1-4H3/t14-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.15 kcal/mol

Physical Properties
Molecular Weight: 302.414 g/mol	logS: -5.06661	SlogP: 4.265	Reactive groups: 1

Topological Properties
Globularity: 0.0706483	Sterimol/B1: 2.71117	Sterimol/B2: 3.12276	Sterimol/B3: 5.03144
Sterimol/B4: 5.43885	Sterimol/L: 17.5369

Surface and Volume Properties
Accessible surface: 564.016	Positive charged surface: 357.063	Negative charged surface: 206.953	Volume: 315.375
Hydrophobic surface: 447.548	Hydrophilic surface: 116.468

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.