MMsINC Database Search


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MMsINC code: MMs00272175

Type: Neutral
Formula: C₁₆H₂₂O₃

SMILES:

O(CCCC)c1cc(ccc1)C1(CCCC1)C(O)=O

InChI:

InChI=1/C16H22O3/c1-2-3-11-19-14-8-6-7-13(12-14)16(15(17)18)9-4-5-10-16/h6-8,12H,2-5,9-11H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0772 kcal/mol

Physical Properties
Molecular Weight: 262.349 g/mol	logS: -3.84227	SlogP: 3.7619	Reactive groups: 0

Topological Properties
Globularity: 0.0457383	Sterimol/B1: 3.36686	Sterimol/B2: 3.43738	Sterimol/B3: 4.11318
Sterimol/B4: 5.53348	Sterimol/L: 16.7284

Surface and Volume Properties
Accessible surface: 522.471	Positive charged surface: 360.563	Negative charged surface: 161.908	Volume: 272.125
Hydrophobic surface: 422.387	Hydrophilic surface: 100.084

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

MMs00272176
ASINEX-ZINC02473025