MMsINC Database Search


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MMsINC code: MMs02485398

Type: Neutral
Formula: C₁₄H₁₆O₂

SMILES:

O1C2(CCCCC2)C(c2ccccc2)C1=O

InChI:

InChI=1/C14H16O2/c15-13-12(11-7-3-1-4-8-11)14(16-13)9-5-2-6-10-14/h1,3-4,7-8,12H,2,5-6,9-10H2/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8585 kcal/mol

Physical Properties
Molecular Weight: 216.28 g/mol	logS: -3.32262	SlogP: 3.0299	Reactive groups: 0

Topological Properties
Globularity: 0.175198	Sterimol/B1: 3.39087	Sterimol/B2: 3.44645	Sterimol/B3: 3.83934
Sterimol/B4: 5.51847	Sterimol/L: 12.1744

Surface and Volume Properties
Accessible surface: 422.148	Positive charged surface: 249.403	Negative charged surface: 161.389	Volume: 219.75
Hydrophobic surface: 364.835	Hydrophilic surface: 57.313

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.