MMsINC Database Search


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MMsINC code: MMs03247567

Type: Neutral
Formula: C₁₆H₂₂O₄

SMILES:

O(C1CCCCC1O)c1ccc(cc1)C(C(O)=O)(C)C

InChI:

InChI=1/C16H22O4/c1-16(2,15(18)19)11-7-9-12(10-8-11)20-14-6-4-3-5-13(14)17/h7-10,13-14,17H,3-6H2,1-2H3,(H,18,19)/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1993 kcal/mol

Physical Properties
Molecular Weight: 278.348 g/mol	logS: -2.62305	SlogP: 2.7311	Reactive groups: 0

Topological Properties
Globularity: 0.0690324	Sterimol/B1: 3.02696	Sterimol/B2: 3.26958	Sterimol/B3: 4.0173
Sterimol/B4: 4.97271	Sterimol/L: 14.6337

Surface and Volume Properties
Accessible surface: 515.848	Positive charged surface: 353.573	Negative charged surface: 162.276	Volume: 274.5
Hydrophobic surface: 360.333	Hydrophilic surface: 155.515

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs03247568
PUBCHEM-ZINC05357713