MMsINC Database Search


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MMsINC code: MMs02369617

Type: Neutral
Formula: C₁₂H₁₆O₂

SMILES:

O(C(=O)C)CCCCc1ccccc1

InChI:

InChI=1/C12H16O2/c1-11(13)14-10-6-5-9-12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.0831 kcal/mol

Physical Properties
Molecular Weight: 192.258 g/mol	logS: -2.55243	SlogP: 2.57237	Reactive groups: 0

Topological Properties
Globularity: 0.0524732	Sterimol/B1: 3.27716	Sterimol/B2: 3.50969	Sterimol/B3: 3.61818
Sterimol/B4: 3.62035	Sterimol/L: 15.8422

Surface and Volume Properties
Accessible surface: 449.236	Positive charged surface: 288.175	Negative charged surface: 161.06	Volume: 208.5
Hydrophobic surface: 403.039	Hydrophilic surface: 46.197

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.