MMsINC Database Search


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MMsINC code: MMs01740891

Type: Neutral
Formula: C₁₆H₁₆O₂

SMILES:

Oc1ccc(cc1)C(=O)C(CC)c1ccccc1

InChI:

InChI=1/C16H16O2/c1-2-15(12-6-4-3-5-7-12)16(18)13-8-10-14(17)11-9-13/h3-11,15,17H,2H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1369 kcal/mol

Physical Properties
Molecular Weight: 240.302 g/mol	logS: -3.8742	SlogP: 3.7687	Reactive groups: 0

Topological Properties
Globularity: 0.126053	Sterimol/B1: 2.23028	Sterimol/B2: 2.84095	Sterimol/B3: 4.80611
Sterimol/B4: 6.53357	Sterimol/L: 14.5426

Surface and Volume Properties
Accessible surface: 470.311	Positive charged surface: 271.179	Negative charged surface: 199.131	Volume: 248.25
Hydrophobic surface: 376.588	Hydrophilic surface: 93.723

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.