MMsINC Database Search


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MMsINC code: MMs02321341

Type: Neutral
Formula: C₁₂H₁₆O₂

SMILES:

OC1(CCCC1)C(O)c1ccccc1

InChI:

InChI=1/C12H16O2/c13-11(10-6-2-1-3-7-10)12(14)8-4-5-9-12/h1-3,6-7,11,13-14H,4-5,8-9H2/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.8244 kcal/mol

Physical Properties
Molecular Weight: 192.258 g/mol	logS: -1.90928	SlogP: 2.1206	Reactive groups: 0

Topological Properties
Globularity: 0.14664	Sterimol/B1: 3.06083	Sterimol/B2: 3.28363	Sterimol/B3: 3.75488
Sterimol/B4: 4.53845	Sterimol/L: 11.9488

Surface and Volume Properties
Accessible surface: 391.825	Positive charged surface: 252.874	Negative charged surface: 138.951	Volume: 199.875
Hydrophobic surface: 332.403	Hydrophilic surface: 59.422

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.