MMsINC Database Search


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MMsINC code: MMs02385554

Type: Neutral
Formula: C₁₆H₂₄O₂

SMILES:

O1C(OCC(CC)C1CCC)(C)c1ccccc1

InChI:

InChI=1/C16H24O2/c1-4-9-15-13(5-2)12-17-16(3,18-15)14-10-7-6-8-11-14/h6-8,10-11,13,15H,4-5,9,12H2,1-3H3/t13-,15+,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.762 kcal/mol

Physical Properties
Molecular Weight: 248.366 g/mol	logS: -4.13869	SlogP: 4.4125	Reactive groups: 0

Topological Properties
Globularity: 0.155848	Sterimol/B1: 2.38935	Sterimol/B2: 3.10069	Sterimol/B3: 3.89581
Sterimol/B4: 8.62287	Sterimol/L: 14.0921

Surface and Volume Properties
Accessible surface: 484.741	Positive charged surface: 337.266	Negative charged surface: 147.474	Volume: 267.375
Hydrophobic surface: 419.704	Hydrophilic surface: 65.037

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

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.