MMsINC Database Search


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MMsINC code: MMs00694762

Type: Neutral
Formula: C₁₆H₂₂O₃

SMILES:

O(C(C(O)=O)(C)C)c1ccc(cc1)C1CCCCC1

InChI:

InChI=1/C16H22O3/c1-16(2,15(17)18)19-14-10-8-13(9-11-14)12-6-4-3-5-7-12/h8-12H,3-7H2,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1327 kcal/mol

Physical Properties
Molecular Weight: 262.349 g/mol	logS: -5.0335	SlogP: 3.9763	Reactive groups: 0

Topological Properties
Globularity: 0.0965307	Sterimol/B1: 2.28546	Sterimol/B2: 4.12715	Sterimol/B3: 4.79673
Sterimol/B4: 5.16187	Sterimol/L: 14.9065

Surface and Volume Properties
Accessible surface: 498.935	Positive charged surface: 344.232	Negative charged surface: 154.703	Volume: 269
Hydrophobic surface: 383.561	Hydrophilic surface: 115.374

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs00694763
CHEMBRIDGE-ZINC01605533