MMsINC Database Search


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MMsINC code: MMs02863535

Type: Neutral
Formula: C₁₆H₂₄O₂

SMILES:

O(C(=O)C(CC(C)C)CC)CCc1ccccc1

InChI:

InChI=1/C16H24O2/c1-4-15(12-13(2)3)16(17)18-11-10-14-8-6-5-7-9-14/h5-9,13,15H,4,10-12H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7351 kcal/mol

Physical Properties
Molecular Weight: 248.366 g/mol	logS: -4.29986	SlogP: 3.84457	Reactive groups: 0

Topological Properties
Globularity: 0.0671047	Sterimol/B1: 2.52005	Sterimol/B2: 2.9085	Sterimol/B3: 4.0443
Sterimol/B4: 6.19989	Sterimol/L: 17.1159

Surface and Volume Properties
Accessible surface: 532.593	Positive charged surface: 352.117	Negative charged surface: 180.475	Volume: 276.25
Hydrophobic surface: 442.338	Hydrophilic surface: 90.255

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.