MMsINC Database Search


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MMsINC code: MMs02175827

Type: Neutral
Formula: C₁₆H₁₆O₂

SMILES:

OC(CCC(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H16O2/c17-15(13-7-3-1-4-8-13)11-12-16(18)14-9-5-2-6-10-14/h1-10,15,17H,11-12H2/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1001 kcal/mol

Physical Properties
Molecular Weight: 240.302 g/mol	logS: -3.33884	SlogP: 3.4786	Reactive groups: 0

Topological Properties
Globularity: 0.0629542	Sterimol/B1: 3.32831	Sterimol/B2: 3.61025	Sterimol/B3: 3.69467
Sterimol/B4: 4.3067	Sterimol/L: 16.5661

Surface and Volume Properties
Accessible surface: 495.311	Positive charged surface: 275.182	Negative charged surface: 220.129	Volume: 246.875
Hydrophobic surface: 426.902	Hydrophilic surface: 68.409

Pharmacophoric Properties
Hydrogen bond donors: 1	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.