MMsINC Database Search


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MMsINC code: MMs02251307

Type: Neutral
Formula: C₁₆H₂₄O₃

SMILES:

O(C(=O)C(O)c1ccc(cc1)C(C)C)CCCCC

InChI:

InChI=1/C16H24O3/c1-4-5-6-11-19-16(18)15(17)14-9-7-13(8-10-14)12(2)3/h7-10,12,15,17H,4-6,11H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0665 kcal/mol

Physical Properties
Molecular Weight: 264.365 g/mol	logS: -4.62785	SlogP: 3.6723	Reactive groups: 0

Topological Properties
Globularity: 0.0646476	Sterimol/B1: 2.99856	Sterimol/B2: 3.095	Sterimol/B3: 4.1653
Sterimol/B4: 7.48615	Sterimol/L: 16.7604

Surface and Volume Properties
Accessible surface: 565.713	Positive charged surface: 394.029	Negative charged surface: 171.684	Volume: 283.25
Hydrophobic surface: 428.964	Hydrophilic surface: 136.749

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.